N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

C18H27ClFN5O — CID 119587509

IUPACN-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1nc(C(C)C)n(-c2ccccc2F)n1.Cl
InChIInChI=1S/C18H26FN5O.ClH/c1-11(2)9-13(10-20)21-18(25)16-22-17(12(3)4)24(23-16)15-8-6-5-7-14(15)19;/h5-8,11-13H,9-10,20H2,1-4H3,(H,21,25);1H
InChIKeyPUPCQQWWQQIQNX-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.05
Rot. Bonds7

About N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119587509) has the molecular formula C18H27ClFN5O and a molecular weight of 383.90 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119587509
Molecular FormulaC18H27ClFN5O
Molecular Weight383.90 g/mol
Exact Mass383.19
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1nc(C(C)C)n(-c2ccccc2F)n1.Cl
InChIInChI=1S/C18H26FN5O.ClH/c1-11(2)9-13(10-20)21-18(25)16-22-17(12(3)4)24(23-16)15-8-6-5-7-14(15)19;/h5-8,11-13H,9-10,20H2,1-4H3,(H,21,25);1H
InChIKeyPUPCQQWWQQIQNX-UHFFFAOYSA-N
XLogP3.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548863
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide;hydrochloride
CID 119587216
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119585462
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119587509) is N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1nc(C(C)C)n(-c2ccccc2F)n1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is PUPCQQWWQQIQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O.ClH/c1-11(2)9-13(10-20)21-18(25)16-22-17(12(3)4)24(23-16)15-8-6-5-7-14(15)19;/h5-8,11-13H,9-10,20H2,1-4H3,(H,21,25);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119587509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).