1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea

C12H14ClN5O — CID 146106623

IUPAC1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C12H14ClN5O/c1-8-5-9(13)3-4-11(8)18-7-10(16-17-18)6-15-12(19)14-2/h3-5,7H,6H2,1-2H3,(H2,14,15,19)
InChIKeyTUKLAZZZBSXTDO-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.66
Rot. Bonds3

About 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea

1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea (PubChem CID 146106623) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea
PubChem CID146106623
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cn(-c2ccc(Cl)cc2C)nn1
InChIInChI=1S/C12H14ClN5O/c1-8-5-9(13)3-4-11(8)18-7-10(16-17-18)6-15-12(19)14-2/h3-5,7H,6H2,1-2H3,(H2,14,15,19)
InChIKeyTUKLAZZZBSXTDO-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea (CID 146106623) is 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea is CNC(=O)NCc1cn(-c2ccc(Cl)cc2C)nn1.
What is the InChIKey of 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea?
The InChIKey is TUKLAZZZBSXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-5-9(13)3-4-11(8)18-7-10(16-17-18)6-15-12(19)14-2/h3-5,7H,6H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea?
1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea has a molecular weight of 279.73 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146106623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).