3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

C12H14ClN5O2 — CID 138047458

IUPAC3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H14ClN5O2/c1-7-3-4-8(13)5-9(7)14-12(20)18(2)6-10-15-11(19)17-16-10/h3-5H,6H2,1-2H3,(H,14,20)(H2,15,16,17,19)
InChIKeyLXHIIBIDBLCQLN-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.72
Rot. Bonds3

About 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea

3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 138047458) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
PubChem CID138047458
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N(C)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H14ClN5O2/c1-7-3-4-8(13)5-9(7)14-12(20)18(2)6-10-15-11(19)17-16-10/h3-5H,6H2,1-2H3,(H,14,20)(H2,15,16,17,19)
InChIKeyLXHIIBIDBLCQLN-UHFFFAOYSA-N
XLogP1.72
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
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3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
N-(5-chloro-2-methylphenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859079
N-(5-chloro-2-methylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108511819
3-(2,5-dimethylphenyl)-1-methyl-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749594
N-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 55738543
N-benzyl-N'-(5-chloro-2-methylphenyl)-N,2,2-trimethylpropanediamide
CID 108962321
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CID 112513869
3-(2-amino-5-chlorophenyl)-1-ethyl-1-methylurea
CID 79152051
N-(5-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087364

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea (CID 138047458) is 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is Cc1ccc(Cl)cc1NC(=O)N(C)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is LXHIIBIDBLCQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-7-3-4-8(13)5-9(7)14-12(20)18(2)6-10-15-11(19)17-16-10/h3-5H,6H2,1-2H3,(H,14,20)(H2,15,16,17,19).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea?
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 295.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 138047458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).