2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide

C14H17N5OS — CID 2601875

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESNn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1
InChIInChI=1S/C14H17N5OS/c15-19-13(11-6-7-11)17-18-14(19)21-9-12(20)16-8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,20)
InChIKeyRBKWSHJDFXLJFP-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.28
Rot. Bonds6

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (PubChem CID 2601875) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
PubChem CID2601875
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESNn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1
InChIInChI=1S/C14H17N5OS/c15-19-13(11-6-7-11)17-18-14(19)21-9-12(20)16-8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,20)
InChIKeyRBKWSHJDFXLJFP-UHFFFAOYSA-N
XLogP1.28
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (CID 2601875) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is Nn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The InChIKey is RBKWSHJDFXLJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c15-19-13(11-6-7-11)17-18-14(19)21-9-12(20)16-8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,20).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide has a molecular weight of 303.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 2601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).