N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride

C14H18Cl2FN5O — CID 119996110

IUPACN-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCC(C)CN)nnn1-c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C14H17ClFN5O.ClH/c1-8(6-17)7-18-14(22)13-9(2)21(20-19-13)10-3-4-12(16)11(15)5-10;/h3-5,8H,6-7,17H2,1-2H3,(H,18,22);1H
InChIKeyCAHPTVYFQMSXAH-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.11
Rot. Bonds5

About N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride

N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 119996110) has the molecular formula C14H18Cl2FN5O and a molecular weight of 362.24 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
PubChem CID119996110
Molecular FormulaC14H18Cl2FN5O
Molecular Weight362.24 g/mol
Exact Mass361.09
IUPAC NameN-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCC(C)CN)nnn1-c1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C14H17ClFN5O.ClH/c1-8(6-17)7-18-14(22)13-9(2)21(20-19-13)10-3-4-12(16)11(15)5-10;/h3-5,8H,6-7,17H2,1-2H3,(H,18,22);1H
InChIKeyCAHPTVYFQMSXAH-UHFFFAOYSA-N
XLogP2.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 119656440
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 71878033
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
CID 46858303
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide
CID 119995437
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671319
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205061
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111448019
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120576465

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride (CID 119996110) is N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NCC(C)CN)nnn1-c1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is CAHPTVYFQMSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5O.ClH/c1-8(6-17)7-18-14(22)13-9(2)21(20-19-13)10-3-4-12(16)11(15)5-10;/h3-5,8H,6-7,17H2,1-2H3,(H,18,22);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride?
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 362.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119996110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).