3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide

C13H17ClN6O — CID 118988349

IUPAC3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
SMILESCc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)
InChIKeyHSFMSVIZAIBADX-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.53
Rot. Bonds3

About 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide

3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide (PubChem CID 118988349) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
PubChem CID118988349
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
SMILESCc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)
InChIKeyHSFMSVIZAIBADX-UHFFFAOYSA-N
XLogP2.53
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155531691
5-N-[(2-chlorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
CID 8071206
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
N-(5-((2-chlorobenzyl)amino)-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 8072504
3-Amino-5-[(4-Chlorophenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988348
3-Amino-5-[(4-Chlorophenyl)amino]-N-[(1s)-1-Phenylethyl]-1h-1,2,4-Triazole-1-Carboxamide
CID 118988350
N-[1-(2-Chlorobenzyl)-1H-1,2,4-triazol-3-YL]-N'-[3-(trifluoromethyl)phenyl]urea
CID 1298288
N-[1-(2-Chlorobenzyl)-1H-1,2,4-triazol-3-YL]-N'-(3-fluorophenyl)urea
CID 2955803
1-(4-chloro-3-methylphenyl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97922854
1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea
CID 2747535
3-N-[(2-chlorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
CID 22332074
1-(3-Chloro-4-methylphenyl)-3-[3-(1,2,4-triazol-1-yl)butan-2-yl]urea
CID 53594311

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide (CID 118988349) is 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide is Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl.
What is the InChIKey of 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The InChIKey is HSFMSVIZAIBADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19).
What are the key properties of 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-chloro-3-methylanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 118988349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).