1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride

C15H20ClF2N5O2 — CID 119433022

IUPAC1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl
InChIInChI=1S/C15H19F2N5O2.ClH/c1-10-13(14(23)19-9-3-8-18-2)20-21-22(10)11-4-6-12(7-5-11)24-15(16)17;/h4-7,15,18H,3,8-9H2,1-2H3,(H,19,23);1H
InChIKeyPMIQPHIAXATQRO-UHFFFAOYSA-N
MW375.81 g/mol
LogP1.94
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride

1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119433022) has the molecular formula C15H20ClF2N5O2 and a molecular weight of 375.81 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
PubChem CID119433022
Molecular FormulaC15H20ClF2N5O2
Molecular Weight375.81 g/mol
Exact Mass375.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl
InChIInChI=1S/C15H19F2N5O2.ClH/c1-10-13(14(23)19-9-3-8-18-2)20-21-22(10)11-4-6-12(7-5-11)24-15(16)17;/h4-7,15,18H,3,8-9H2,1-2H3,(H,19,23);1H
InChIKeyPMIQPHIAXATQRO-UHFFFAOYSA-N
XLogP1.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.94
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-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
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
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride (CID 119433022) is 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride is CNCCCNC(=O)c1nnn(-c2ccc(OC(F)F)cc2)c1C.Cl.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is PMIQPHIAXATQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2.ClH/c1-10-13(14(23)19-9-3-8-18-2)20-21-22(10)11-4-6-12(7-5-11)24-15(16)17;/h4-7,15,18H,3,8-9H2,1-2H3,(H,19,23);1H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride?
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 375.81 g/mol, XLogP of 1.94, 8 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-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119433022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).