N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide

C11H17N5O2S2 — CID 71797992

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C11H17N5O2S2/c1-16-7-13-15-11(16)20-5-3-12-10(18)8-6-19-4-2-9(17)14-8/h7-8H,2-6H2,1H3,(H,12,18)(H,14,17)
InChIKeyDCFUBKNHQSIOTM-UHFFFAOYSA-N
MW315.42 g/mol
LogP-0.35
Rot. Bonds5

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71797992) has the molecular formula C11H17N5O2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71797992
Molecular FormulaC11H17N5O2S2
Molecular Weight315.42 g/mol
Exact Mass315.08
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C11H17N5O2S2/c1-16-7-13-15-11(16)20-5-3-12-10(18)8-6-19-4-2-9(17)14-8/h7-8H,2-6H2,1H3,(H,12,18)(H,14,17)
InChIKeyDCFUBKNHQSIOTM-UHFFFAOYSA-N
XLogP-0.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 71797992) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is Cn1cnnc1SCCNC(=O)C1CSCCC(=O)N1.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is DCFUBKNHQSIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S2/c1-16-7-13-15-11(16)20-5-3-12-10(18)8-6-19-4-2-9(17)14-8/h7-8H,2-6H2,1H3,(H,12,18)(H,14,17).
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71797992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).