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

C12H15N5O4 — CID 2314834

IUPAC1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nn2cnnc2)cc(OC)c1OC
InChIInChI=1S/C12H15N5O4/c1-19-9-4-8(5-10(20-2)11(9)21-3)15-12(18)16-17-6-13-14-7-17/h4-7H,1-3H3,(H2,15,16,18)
InChIKeyARSBDYFCWLZROM-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.08
Rot. Bonds5

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

1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 2314834) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID2314834
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nn2cnnc2)cc(OC)c1OC
InChIInChI=1S/C12H15N5O4/c1-19-9-4-8(5-10(20-2)11(9)21-3)15-12(18)16-17-6-13-14-7-17/h4-7H,1-3H3,(H2,15,16,18)
InChIKeyARSBDYFCWLZROM-UHFFFAOYSA-N
XLogP1.08
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 10427414
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259970
N2-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 2730220
N-(3,4-dimethoxyphenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 970360
1-(3,4-Dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970134
1-(3-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819570
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595555
N-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 715139
1-(3,4,5-trimethoxyphenyl)-1H-tetrazole
CID 3378546
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589250
1-(3,5-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589932
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2302184

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea (CID 2314834) is 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nn2cnnc2)cc(OC)c1OC.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ARSBDYFCWLZROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-19-9-4-8(5-10(20-2)11(9)21-3)15-12(18)16-17-6-13-14-7-17/h4-7H,1-3H3,(H2,15,16,18).
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 293.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 2314834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).