2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone

C10H17N5OS — CID 757552

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1nc(SCC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H17N5OS/c11-9-12-10(14-13-9)17-7-8(16)15-5-3-1-2-4-6-15/h1-7H2,(H3,11,12,13,14)
InChIKeyKHDPVVYDKKFTAY-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.88
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone (PubChem CID 757552) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone
PubChem CID757552
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1nc(SCC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H17N5OS/c11-9-12-10(14-13-9)17-7-8(16)15-5-3-1-2-4-6-15/h1-7H2,(H3,11,12,13,14)
InChIKeyKHDPVVYDKKFTAY-UHFFFAOYSA-N
XLogP0.88
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone (CID 757552) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone is Nc1nc(SCC(=O)N2CCCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The InChIKey is KHDPVVYDKKFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c11-9-12-10(14-13-9)17-7-8(16)15-5-3-1-2-4-6-15/h1-7H2,(H3,11,12,13,14).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone has a molecular weight of 255.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 757552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).