1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea

C11H13N5O — CID 17266253

IUPAC1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nn2cnnc2)c1
InChIInChI=1S/C11H13N5O/c1-8-3-9(2)5-10(4-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeySODUVXLSYBYITG-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.67
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea

1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 17266253) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID17266253
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nn2cnnc2)c1
InChIInChI=1S/C11H13N5O/c1-8-3-9(2)5-10(4-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeySODUVXLSYBYITG-UHFFFAOYSA-N
XLogP1.67
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,4-Triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4243593
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(3-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278360
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-phenyl-3-(4H-1,2,4-triazol-4-yl)urea
CID 736779
1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-(1,2,4-triazol-4-yl)urea
CID 2312128
1-(2,3-Dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 715993
1-(2,5-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 17268821
1-(3-Chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278361
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24818640

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 17266253) is 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea is Cc1cc(C)cc(NC(=O)Nn2cnnc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is SODUVXLSYBYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8-3-9(2)5-10(4-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 231.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 17266253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).