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

C12H15ClN6O — CID 2747535

IUPAC1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea
SMILESCCCNC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN6O/c1-2-7-14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H4,14,15,16,17,18,19,20)
InChIKeyNMOJEDHXYHGFIU-UHFFFAOYSA-N
MW294.75 g/mol
LogP2.73
Rot. Bonds5

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

1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea (PubChem CID 2747535) 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-propylurea.

Molecular Properties

Compound Name1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea
PubChem CID2747535
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea
SMILESCCCNC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN6O/c1-2-7-14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H4,14,15,16,17,18,19,20)
InChIKeyNMOJEDHXYHGFIU-UHFFFAOYSA-N
XLogP2.73
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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
1-(4-Chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155537842
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-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
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
[(4-chlorophenyl)amino](1H-1,2,4-triazol-3-ylamino)methane-1-thione
CID 4243255

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea?
The IUPAC name of 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea (CID 2747535) is 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea.
What is the SMILES notation for 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea?
The canonical SMILES for 1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is NMOJEDHXYHGFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-2-7-14-12(20)17-11-16-10(18-19-11)15-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(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-propylurea?
1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea has a molecular weight of 294.75 g/mol, XLogP of 2.73, 5 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-propylurea is sourced from PubChem (CID 2747535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).