2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C13H16N4OS2 — CID 18158318

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H16N4OS2/c1-17(6-9-4-5-19-7-9)11(18)8-20-13-14-12(15-16-13)10-2-3-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyRYBSYVPEZYOWJH-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.49
Rot. Bonds6

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 18158318) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID18158318
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H16N4OS2/c1-17(6-9-4-5-19-7-9)11(18)8-20-13-14-12(15-16-13)10-2-3-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyRYBSYVPEZYOWJH-UHFFFAOYSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8884900
N-cyclopropyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 18144168
N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 39968583
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
N-benzyl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 24602411
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 34425687
2-(2-aminophenyl)sulfanyl-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 43249154
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24602409
2-[azetidin-3-yl(methyl)amino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 66186907
N-methyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 8577907
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18141073
2-[(3R)-3-aminopiperidin-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 102977518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 18158318) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CN(Cc1ccsc1)C(=O)CSc1n[nH]c(C2CC2)n1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is RYBSYVPEZYOWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-17(6-9-4-5-19-7-9)11(18)8-20-13-14-12(15-16-13)10-2-3-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 308.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 18158318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).