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

C17H19N5OS — CID 75375509

IUPAC1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1ccsc1-c1cccc(NC(=O)N(C)Cc2ncnn2C)c1
InChIInChI=1S/C17H19N5OS/c1-12-7-8-24-16(12)13-5-4-6-14(9-13)20-17(23)21(2)10-15-18-11-19-22(15)3/h4-9,11H,10H2,1-3H3,(H,20,23)
InChIKeyRAMBFSCNIZEHOS-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.52
Rot. Bonds4

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

1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 75375509) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID75375509
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1ccsc1-c1cccc(NC(=O)N(C)Cc2ncnn2C)c1
InChIInChI=1S/C17H19N5OS/c1-12-7-8-24-16(12)13-5-4-6-14(9-13)20-17(23)21(2)10-15-18-11-19-22(15)3/h4-9,11H,10H2,1-3H3,(H,20,23)
InChIKeyRAMBFSCNIZEHOS-UHFFFAOYSA-N
XLogP3.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 75375509) is 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cc1ccsc1-c1cccc(NC(=O)N(C)Cc2ncnn2C)c1.
What is the InChIKey of 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is RAMBFSCNIZEHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-7-8-24-16(12)13-5-4-6-14(9-13)20-17(23)21(2)10-15-18-11-19-22(15)3/h4-9,11H,10H2,1-3H3,(H,20,23).
What are the key properties of 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 341.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methylthiophen-2-yl)phenyl]-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 75375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).