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

C9H7Cl2N5O — CID 107653950

IUPAC1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1ncn[nH]1
InChIInChI=1S/C9H7Cl2N5O/c10-5-1-6(11)3-7(2-5)14-9(17)15-8-12-4-13-16-8/h1-4H,(H3,12,13,14,15,16,17)
InChIKeyVXCWYYZWWVDHPV-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.76
Rot. Bonds2

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

1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 107653950) has the molecular formula C9H7Cl2N5O and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID107653950
Molecular FormulaC9H7Cl2N5O
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1ncn[nH]1
InChIInChI=1S/C9H7Cl2N5O/c10-5-1-6(11)3-7(2-5)14-9(17)15-8-12-4-13-16-8/h1-4H,(H3,12,13,14,15,16,17)
InChIKeyVXCWYYZWWVDHPV-UHFFFAOYSA-N
XLogP2.76
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea (CID 107653950) is 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea is O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ncn[nH]1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is VXCWYYZWWVDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5O/c10-5-1-6(11)3-7(2-5)14-9(17)15-8-12-4-13-16-8/h1-4H,(H3,12,13,14,15,16,17).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea?
1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 272.10 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 107653950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).