N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H13N5OS2 — CID 861931

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nncn2C)c(C#N)c1C
InChIInChI=1S/C12H13N5OS2/c1-7-8(2)20-11(9(7)4-13)15-10(18)5-19-12-16-14-6-17(12)3/h6H,5H2,1-3H3,(H,15,18)
InChIKeyMNWLELNTWBWDNM-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.10
Rot. Bonds4

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 861931) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID861931
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nncn2C)c(C#N)c1C
InChIInChI=1S/C12H13N5OS2/c1-7-8(2)20-11(9(7)4-13)15-10(18)5-19-12-16-14-6-17(12)3/h6H,5H2,1-3H3,(H,15,18)
InChIKeyMNWLELNTWBWDNM-UHFFFAOYSA-N
XLogP2.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 861931) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1sc(NC(=O)CSc2nncn2C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MNWLELNTWBWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-7-8(2)20-11(9(7)4-13)15-10(18)5-19-12-16-14-6-17(12)3/h6H,5H2,1-3H3,(H,15,18).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 307.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 861931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).