N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide

C16H21ClFN5O — CID 119656440

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN5O/c1-10-14(15(24)22(4)9-16(2,3)8-19)20-21-23(10)11-5-6-13(18)12(17)7-11/h5-7H,8-9,19H2,1-4H3
InChIKeyXWLBQOJEKJFWLZ-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.43
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide

N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide (PubChem CID 119656440) has the molecular formula C16H21ClFN5O and a molecular weight of 353.83 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
PubChem CID119656440
Molecular FormulaC16H21ClFN5O
Molecular Weight353.83 g/mol
Exact Mass353.14
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFN5O/c1-10-14(15(24)22(4)9-16(2,3)8-19)20-21-23(10)11-5-6-13(18)12(17)7-11/h5-7H,8-9,19H2,1-4H3
InChIKeyXWLBQOJEKJFWLZ-UHFFFAOYSA-N
XLogP2.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide (CID 119656440) is N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is XWLBQOJEKJFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN5O/c1-10-14(15(24)22(4)9-16(2,3)8-19)20-21-23(10)11-5-6-13(18)12(17)7-11/h5-7H,8-9,19H2,1-4H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 119656440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).