1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

C16H17N5OS — CID 56792305

IUPAC1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2cccc(-n3cncn3)c2)s1
InChIInChI=1S/C16H17N5OS/c1-12-5-6-15(23-12)9-19-16(22)18-8-13-3-2-4-14(7-13)21-11-17-10-20-21/h2-7,10-11H,8-9H2,1H3,(H2,18,19,22)
InChIKeyAXRCTLUJHLZOPD-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.64
Rot. Bonds5

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

1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 56792305) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID56792305
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2cccc(-n3cncn3)c2)s1
InChIInChI=1S/C16H17N5OS/c1-12-5-6-15(23-12)9-19-16(22)18-8-13-3-2-4-14(7-13)21-11-17-10-20-21/h2-7,10-11H,8-9H2,1H3,(H2,18,19,22)
InChIKeyAXRCTLUJHLZOPD-UHFFFAOYSA-N
XLogP2.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 56792305) is 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is Cc1ccc(CNC(=O)NCc2cccc(-n3cncn3)c2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is AXRCTLUJHLZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-12-5-6-15(23-12)9-19-16(22)18-8-13-3-2-4-14(7-13)21-11-17-10-20-21/h2-7,10-11H,8-9H2,1H3,(H2,18,19,22).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 327.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 56792305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).