2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

C9H14N4OS — CID 41306397

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C9H14N4OS/c1-2-10-8(14)5-15-9-12-11-6-13(9)7-3-4-7/h6-7H,2-5H2,1H3,(H,10,14)
InChIKeyDBAHMTOFVBACQJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.84
Rot. Bonds5

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (PubChem CID 41306397) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
PubChem CID41306397
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C9H14N4OS/c1-2-10-8(14)5-15-9-12-11-6-13(9)7-3-4-7/h6-7H,2-5H2,1H3,(H,10,14)
InChIKeyDBAHMTOFVBACQJ-UHFFFAOYSA-N
XLogP0.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (CID 41306397) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The InChIKey is DBAHMTOFVBACQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-2-10-8(14)5-15-9-12-11-6-13(9)7-3-4-7/h6-7H,2-5H2,1H3,(H,10,14).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide has a molecular weight of 226.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 41306397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).