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

C12H15ClN6O — CID 118988348

IUPAC3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
SMILESCC(C)NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWQFRHSPASBOZIT-UHFFFAOYSA-N
MW294.75 g/mol
LogP2.22
Rot. Bonds3

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

3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide (PubChem CID 118988348) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
PubChem CID118988348
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide
SMILESCC(C)NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWQFRHSPASBOZIT-UHFFFAOYSA-N
XLogP2.22
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(4-Chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155537842
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
3-Amino-5-[(4-Chloro-3-Methylphenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988349
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
3-amino-N-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489726
{[1-(4,6-dimethoxy(1,3,5-triazin-2-yl))(1,2,4-triazol-3-yl)]amino}-N-(4-chloro phenyl)carboxamide
CID 1272338
3-Amino-5-[(4-Chlorophenyl)amino]-N-[(1s)-1-Phenylethyl]-1h-1,2,4-Triazole-1-Carboxamide
CID 118988350
1-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 24972887
1-(2-Chloro-5-fluorophenyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 56788753

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide (CID 118988348) is 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide is CC(C)NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
The InChIKey is WQFRHSPASBOZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18).
What are the key properties of 3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide?
3-amino-5-(4-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide has a molecular weight of 294.75 g/mol, XLogP of 2.22, 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-chloroanilino)-N-propan-2-yl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 118988348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).