5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide

C14H17ClN4O2 — CID 107622808

IUPAC5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyMPNYJNDCMJOPBM-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.02
Rot. Bonds3

About 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107622808) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID107622808
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyMPNYJNDCMJOPBM-UHFFFAOYSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 114840576
5-amino-N-(4-chloro-3-methoxyphenyl)pyrazine-2-carboxamide
CID 107623030
N-(4-bromo-3-methoxyphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 82858724
N-(4-chloro-3-methoxyphenyl)-4-(methylamino)benzamide
CID 107623041
5-[(4-chloro-3-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 107622764
4-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methoxybenzoic acid
CID 107208712
4-bromo-N-(4-chloro-3-methoxyphenyl)benzamide
CID 107271772
N-(4-chloro-3-methoxyphenyl)-2-(methylamino)benzamide
CID 107622226
5-chloro-N-(4-chloro-3-methoxyphenyl)-6-hydrazinylpyridine-3-carboxamide
CID 107623148
5-bromo-2-chloro-N-(4-chloro-3-methoxyphenyl)pyridine-3-carboxamide
CID 107300867
N-(4-chloro-3-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 99842279
5-[(4-chloro-3-methoxyphenyl)carbamoyl]furan-3-carboxylic acid
CID 107622770

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide (CID 107622808) is 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide is COc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1Cl.
What is the InChIKey of 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MPNYJNDCMJOPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).