1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

C12H14ClN5O — CID 46984535

IUPAC1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2cccc(Cl)c2)nn1C
InChIInChI=1S/C12H14ClN5O/c1-8-15-11(17-18(8)2)16-12(19)14-7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3,(H2,14,16,17,19)
InChIKeyQJJZBBHTJBLMKC-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.10
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (PubChem CID 46984535) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
PubChem CID46984535
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2cccc(Cl)c2)nn1C
InChIInChI=1S/C12H14ClN5O/c1-8-15-11(17-18(8)2)16-12(19)14-7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3,(H2,14,16,17,19)
InChIKeyQJJZBBHTJBLMKC-UHFFFAOYSA-N
XLogP2.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (CID 46984535) is 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is Cc1nc(NC(=O)NCc2cccc(Cl)c2)nn1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The InChIKey is QJJZBBHTJBLMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-15-11(17-18(8)2)16-12(19)14-7-9-4-3-5-10(13)6-9/h3-6H,7H2,1-2H3,(H2,14,16,17,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea has a molecular weight of 279.73 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46984535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).