1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride

C14H18ClF2N5O2 — CID 119503210

IUPAC1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl
InChIInChI=1S/C14H17F2N5O2.ClH/c1-9-12(13(22)18-8-7-17-2)19-20-21(9)10-3-5-11(6-4-10)23-14(15)16;/h3-6,14,17H,7-8H2,1-2H3,(H,18,22);1H
InChIKeyVRCAOQJZDCOVGO-UHFFFAOYSA-N
MW361.78 g/mol
LogP1.55
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride

1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119503210) has the molecular formula C14H18ClF2N5O2 and a molecular weight of 361.78 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
PubChem CID119503210
Molecular FormulaC14H18ClF2N5O2
Molecular Weight361.78 g/mol
Exact Mass361.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl
InChIInChI=1S/C14H17F2N5O2.ClH/c1-9-12(13(22)18-8-7-17-2)19-20-21(9)10-3-5-11(6-4-10)23-14(15)16;/h3-6,14,17H,7-8H2,1-2H3,(H,18,22);1H
InChIKeyVRCAOQJZDCOVGO-UHFFFAOYSA-N
XLogP1.55
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676436
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119575011
N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119591344
1-[4-(difluoromethoxy)phenyl]-N-(3-hydroxyphenyl)-5-methyltriazole-4-carboxamide
CID 91885855

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride (CID 119503210) is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride is CNCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is VRCAOQJZDCOVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O2.ClH/c1-9-12(13(22)18-8-7-17-2)19-20-21(9)10-3-5-11(6-4-10)23-14(15)16;/h3-6,14,17H,7-8H2,1-2H3,(H,18,22);1H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 361.78 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119503210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).