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

C16H18N6OS — CID 46992038

IUPAC3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1nc(NC(=O)N(C)Cc2cnc(-c3ccccc3)s2)nn1C
InChIInChI=1S/C16H18N6OS/c1-11-18-15(20-22(11)3)19-16(23)21(2)10-13-9-17-14(24-13)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20,23)
InChIKeyABISVWLCPGIVRB-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.91
Rot. Bonds4

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

3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 46992038) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID46992038
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1nc(NC(=O)N(C)Cc2cnc(-c3ccccc3)s2)nn1C
InChIInChI=1S/C16H18N6OS/c1-11-18-15(20-22(11)3)19-16(23)21(2)10-13-9-17-14(24-13)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20,23)
InChIKeyABISVWLCPGIVRB-UHFFFAOYSA-N
XLogP2.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)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 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea (CID 46992038) is 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea is Cc1nc(NC(=O)N(C)Cc2cnc(-c3ccccc3)s2)nn1C.
What is the InChIKey of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is ABISVWLCPGIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-11-18-15(20-22(11)3)19-16(23)21(2)10-13-9-17-14(24-13)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,19,20,23).
What are the key properties of 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea?
3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 342.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 46992038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).