1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C17H21N7OS — CID 30898408

IUPAC1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1nnc(Cc2cccc(C)c2)s1
InChIInChI=1S/C17H21N7OS/c1-3-24-11-19-21-14(24)7-8-18-16(25)20-17-23-22-15(26-17)10-13-6-4-5-12(2)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H2,18,20,23,25)
InChIKeyDCWFGJAUBQBWLV-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.41
Rot. Bonds7

About 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 30898408) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID30898408
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCn1cnnc1CCNC(=O)Nc1nnc(Cc2cccc(C)c2)s1
InChIInChI=1S/C17H21N7OS/c1-3-24-11-19-21-14(24)7-8-18-16(25)20-17-23-22-15(26-17)10-13-6-4-5-12(2)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H2,18,20,23,25)
InChIKeyDCWFGJAUBQBWLV-UHFFFAOYSA-N
XLogP2.41
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]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-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 30898408) is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is CCn1cnnc1CCNC(=O)Nc1nnc(Cc2cccc(C)c2)s1.
What is the InChIKey of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DCWFGJAUBQBWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-3-24-11-19-21-14(24)7-8-18-16(25)20-17-23-22-15(26-17)10-13-6-4-5-12(2)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H2,18,20,23,25).
What are the key properties of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 371.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 30898408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).