[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride

C38H39ClF8N8O7 — CID 159899199

IUPAC[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
SMILESC.C.COc1ccc(F)cc1-c1n[nH]c(CN)n1.COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.Cl.O=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H14F4N4O3.C10H11FN4O.C8H5F3O3.2CH4.ClH/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22;1-16-8-3-2-6(11)4-7(8)10-13-9(5-12)14-15-10;9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;;;/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26);2-4H,5,12H2,1H3,(H,13,14,15);1-4H,(H,12,13);2*1H4;1H
InChIKeyWCIZTZWPCKXJIB-UHFFFAOYSA-N
MW907.22 g/mol
LogP8.50
Rot. Bonds11

About [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride

[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride (PubChem CID 159899199) has the molecular formula C38H39ClF8N8O7 and a molecular weight of 907.22 g/mol. Its IUPAC name is [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride.

Molecular Properties

Compound Name[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
PubChem CID159899199
Molecular FormulaC38H39ClF8N8O7
Molecular Weight907.22 g/mol
Exact Mass906.25
IUPAC Name[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
SMILESC.C.COc1ccc(F)cc1-c1n[nH]c(CN)n1.COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.Cl.O=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H14F4N4O3.C10H11FN4O.C8H5F3O3.2CH4.ClH/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22;1-16-8-3-2-6(11)4-7(8)10-13-9(5-12)14-15-10;9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;;;/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26);2-4H,5,12H2,1H3,(H,13,14,15);1-4H,(H,12,13);2*1H4;1H
InChIKeyWCIZTZWPCKXJIB-UHFFFAOYSA-N
XLogP8.50
TPSA212.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.22
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride with MolForge

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Related Compounds

2-(difluoromethoxy)-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574608
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574687
N-[[3-(4-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 166635995
ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804936
ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804938
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
N-[[3-(2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 163547227
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 163534666
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-hydroxybenzohydrazide;2-hydroxybenzoic acid;methyl 2-hydroxybenzoate
CID 160535179
N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide
CID 156574694

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride?
The IUPAC name of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride (CID 159899199) is [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride.
What is the SMILES notation for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride?
The canonical SMILES for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride is C.C.COc1ccc(F)cc1-c1n[nH]c(CN)n1.COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.Cl.O=C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride?
The InChIKey is WCIZTZWPCKXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3.C10H11FN4O.C8H5F3O3.2CH4.ClH/c1-28-13-7-6-10(19)8-12(13)16-24-15(25-26-16)9-23-17(27)11-4-2-3-5-14(11)29-18(20,21)22;1-16-8-3-2-6(11)4-7(8)10-13-9(5-12)14-15-10;9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;;;/h2-8H,9H2,1H3,(H,23,27)(H,24,25,26);2-4H,5,12H2,1H3,(H,13,14,15);1-4H,(H,12,13);2*1H4;1H.
What are the key properties of [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride?
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride has a molecular weight of 907.22 g/mol, XLogP of 8.50, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride is sourced from PubChem (CID 159899199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).