1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea

C12H15ClN6O — CID 2747534

IUPAC1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN6O/c1-7(2)14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H4,14,15,16,17,18,19,20)
InChIKeySJVYXOJAIJFAGP-UHFFFAOYSA-N
MW294.75 g/mol
LogP2.73
Rot. Bonds4

About 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea

1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea (PubChem CID 2747534) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea
PubChem CID2747534
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN6O/c1-7(2)14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H4,14,15,16,17,18,19,20)
InChIKeySJVYXOJAIJFAGP-UHFFFAOYSA-N
XLogP2.73
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
5-[4-(4-chlorophenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485882
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-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766468
3-amino-N-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489726
1-{4-[5-(3,5-Dichloro-phenylamino)-2H-[1,2,4]triazol-3-ylamino]-piperidin-1-yl}-ethanone
CID 78318174
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea (CID 2747534) is 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea?
The InChIKey is SJVYXOJAIJFAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-7(2)14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H4,14,15,16,17,18,19,20).
What are the key properties of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea?
1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea has a molecular weight of 294.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 2747534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).