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

C18H27ClFN5O — CID 119641238

IUPACN-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1nc(C(C)C)n(-c2cccc(F)c2)n1.Cl
InChIInChI=1S/C18H26FN5O.ClH/c1-5-18(20,6-2)11-21-17(25)15-22-16(12(3)4)24(23-15)14-9-7-8-13(19)10-14;/h7-10,12H,5-6,11,20H2,1-4H3,(H,21,25);1H
InChIKeyIDYOLCHVPKRMKT-UHFFFAOYSA-N
MW383.90 g/mol
LogP3.20
Rot. Bonds7

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

N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119641238) has the molecular formula C18H27ClFN5O and a molecular weight of 383.90 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119641238
Molecular FormulaC18H27ClFN5O
Molecular Weight383.90 g/mol
Exact Mass383.19
IUPAC NameN-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1nc(C(C)C)n(-c2cccc(F)c2)n1.Cl
InChIInChI=1S/C18H26FN5O.ClH/c1-5-18(20,6-2)11-21-17(25)15-22-16(12(3)4)24(23-15)14-9-7-8-13(19)10-14;/h7-10,12H,5-6,11,20H2,1-4H3,(H,21,25);1H
InChIKeyIDYOLCHVPKRMKT-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119392110
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
N-(2-amino-2-ethylbutyl)-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119641244
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119641238) is N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is CCC(N)(CC)CNC(=O)c1nc(C(C)C)n(-c2cccc(F)c2)n1.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is IDYOLCHVPKRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O.ClH/c1-5-18(20,6-2)11-21-17(25)15-22-16(12(3)4)24(23-15)14-9-7-8-13(19)10-14;/h7-10,12H,5-6,11,20H2,1-4H3,(H,21,25);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119641238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).