N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide

C16H22ClN5O — CID 119995437

IUPACN-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCC(C)CN)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN5O/c1-3-5-14-15(16(23)19-10-11(2)9-18)20-21-22(14)13-7-4-6-12(17)8-13/h4,6-8,11H,3,5,9-10,18H2,1-2H3,(H,19,23)
InChIKeyYXDYWSRURYMPCV-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.20
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide

N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide (PubChem CID 119995437) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide
PubChem CID119995437
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC NameN-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCC(C)CN)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN5O/c1-3-5-14-15(16(23)19-10-11(2)9-18)20-21-22(14)13-7-4-6-12(17)8-13/h4,6-8,11H,3,5,9-10,18H2,1-2H3,(H,19,23)
InChIKeyYXDYWSRURYMPCV-UHFFFAOYSA-N
XLogP2.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
N-(3-amino-4-methylpentyl)-1-(3-chlorophenyl)-N-methyl-5-propyltriazole-4-carboxamide;hydrochloride
CID 119658792
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119346735
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
5-amino-1-(3-chlorophenyl)-N-[(2S)-2-phenylpropyl]triazole-4-carboxamide
CID 41118456
(2R)-2-[[1-(3-propan-2-ylphenyl)-5-propyltriazole-4-carbonyl]amino]propanoic acid
CID 119370297
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
CID 97100019

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide (CID 119995437) is N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NCC(C)CN)nnn1-c1cccc(Cl)c1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide?
The InChIKey is YXDYWSRURYMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-3-5-14-15(16(23)19-10-11(2)9-18)20-21-22(14)13-7-4-6-12(17)8-13/h4,6-8,11H,3,5,9-10,18H2,1-2H3,(H,19,23).
What are the key properties of N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide?
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 2.20, 7 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-chlorophenyl)-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 119995437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).