N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C22H19ClN4O2S — CID 55798793

IUPACN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)c2C)c1
InChIInChI=1S/C22H19ClN4O2S/c1-14-20(25-26-27(14)17-5-3-6-18(13-17)29-2)22(28)24-21(19-7-4-12-30-19)15-8-10-16(23)11-9-15/h3-13,21H,1-2H3,(H,24,28)
InChIKeyIINRNKUTBVXNNT-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.82
Rot. Bonds6

About N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55798793) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55798793
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)c2C)c1
InChIInChI=1S/C22H19ClN4O2S/c1-14-20(25-26-27(14)17-5-3-6-18(13-17)29-2)22(28)24-21(19-7-4-12-30-19)15-8-10-16(23)11-9-15/h3-13,21H,1-2H3,(H,24,28)
InChIKeyIINRNKUTBVXNNT-UHFFFAOYSA-N
XLogP4.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55777633
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55652073
1-(3-bromophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyltriazole-4-carboxamide
CID 55870546
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
3,5-dimethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzamide
CID 17488923
N-[4-(furan-2-yl)butan-2-yl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55650551
N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55933626
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]triazole-4-carboxamide
CID 55989961

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55798793) is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)c2C)c1.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is IINRNKUTBVXNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-20(25-26-27(14)17-5-3-6-18(13-17)29-2)22(28)24-21(19-7-4-12-30-19)15-8-10-16(23)11-9-15/h3-13,21H,1-2H3,(H,24,28).
What are the key properties of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55798793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).