3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide

C15H15N5OS2 — CID 46579335

IUPAC3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(Cc3n[nH]c(=S)n3C)cs2)c1
InChIInChI=1S/C15H15N5OS2/c1-9-4-3-5-10(6-9)13(21)17-14-16-11(8-23-14)7-12-18-19-15(22)20(12)2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,16,17,21)
InChIKeySRVQINLZTVZJIA-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.09
Rot. Bonds4

About 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide

3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 46579335) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID46579335
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccc(C(=O)Nc2nc(Cc3n[nH]c(=S)n3C)cs2)c1
InChIInChI=1S/C15H15N5OS2/c1-9-4-3-5-10(6-9)13(21)17-14-16-11(8-23-14)7-12-18-19-15(22)20(12)2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,16,17,21)
InChIKeySRVQINLZTVZJIA-UHFFFAOYSA-N
XLogP3.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 46579335) is 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is Cc1cccc(C(=O)Nc2nc(Cc3n[nH]c(=S)n3C)cs2)c1.
What is the InChIKey of 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is SRVQINLZTVZJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS2/c1-9-4-3-5-10(6-9)13(21)17-14-16-11(8-23-14)7-12-18-19-15(22)20(12)2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,16,17,21).
What are the key properties of 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 345.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 46579335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).