2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

C16H22N6O3S2 — CID 4965092

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C16H22N6O3S2/c17-15-19-16(21-20-15)26-11-14(23)18-12-6-5-7-13(10-12)27(24,25)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9,11H2,(H,18,23)(H3,17,19,20,21)
InChIKeyBNSYJBAIUWDTIU-UHFFFAOYSA-N
MW410.53 g/mol
LogP1.68
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (PubChem CID 4965092) has the molecular formula C16H22N6O3S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
PubChem CID4965092
Molecular FormulaC16H22N6O3S2
Molecular Weight410.53 g/mol
Exact Mass410.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C16H22N6O3S2/c17-15-19-16(21-20-15)26-11-14(23)18-12-6-5-7-13(10-12)27(24,25)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9,11H2,(H,18,23)(H3,17,19,20,21)
InChIKeyBNSYJBAIUWDTIU-UHFFFAOYSA-N
XLogP1.68
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (CID 4965092) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is Nc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The InChIKey is BNSYJBAIUWDTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S2/c17-15-19-16(21-20-15)26-11-14(23)18-12-6-5-7-13(10-12)27(24,25)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9,11H2,(H,18,23)(H3,17,19,20,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide has a molecular weight of 410.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 4965092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).