1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea

C10H10ClN5O — CID 17278361

IUPAC1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)cc1Cl
InChIInChI=1S/C10H10ClN5O/c1-7-2-3-8(4-9(7)11)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyNLKZVBYUDYDZDU-UHFFFAOYSA-N
MW251.68 g/mol
LogP2.02
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea

1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 17278361) has the molecular formula C10H10ClN5O and a molecular weight of 251.68 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID17278361
Molecular FormulaC10H10ClN5O
Molecular Weight251.68 g/mol
Exact Mass251.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1ccc(NC(=O)Nn2cnnc2)cc1Cl
InChIInChI=1S/C10H10ClN5O/c1-7-2-3-8(4-9(7)11)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyNLKZVBYUDYDZDU-UHFFFAOYSA-N
XLogP2.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
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1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
1-(3,4-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)urea
CID 100818916
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
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CID 122296300

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 17278361) is 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is Cc1ccc(NC(=O)Nn2cnnc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is NLKZVBYUDYDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O/c1-7-2-3-8(4-9(7)11)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 251.68 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 17278361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).