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

C10H10ClN5O — CID 17278360

IUPAC1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nn1cnnc1
InChIInChI=1S/C10H10ClN5O/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyWYEFRVDYCLZNSX-UHFFFAOYSA-N
MW251.68 g/mol
LogP2.02
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 17278360) has the molecular formula C10H10ClN5O and a molecular weight of 251.68 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID17278360
Molecular FormulaC10H10ClN5O
Molecular Weight251.68 g/mol
Exact Mass251.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nn1cnnc1
InChIInChI=1S/C10H10ClN5O/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyWYEFRVDYCLZNSX-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea (CID 17278360) is 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is Cc1c(Cl)cccc1NC(=O)Nn1cnnc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is WYEFRVDYCLZNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O/c1-7-8(11)3-2-4-9(7)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-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3-chloro-2-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-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 17278360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).