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

C16H22N6OS — CID 9019463

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n[nH]1
InChIInChI=1S/C16H22N6OS/c17-15-19-16(21-20-15)24-11-14(23)18-12-5-7-13(8-6-12)22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2,(H,18,23)(H3,17,19,20,21)
InChIKeyCOMQTDUESIUJAK-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.50
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide (PubChem CID 9019463) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
PubChem CID9019463
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n[nH]1
InChIInChI=1S/C16H22N6OS/c17-15-19-16(21-20-15)24-11-14(23)18-12-5-7-13(8-6-12)22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2,(H,18,23)(H3,17,19,20,21)
InChIKeyCOMQTDUESIUJAK-UHFFFAOYSA-N
XLogP2.50
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 17455387
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 17385955
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46572885
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7704404
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911025

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide (CID 9019463) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide is Nc1nc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide?
The InChIKey is COMQTDUESIUJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c17-15-19-16(21-20-15)24-11-14(23)18-12-5-7-13(8-6-12)22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2,(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-[4-(azepan-1-yl)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide is sourced from PubChem (CID 9019463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).