N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C15H24N4O3S2 — CID 30472508

IUPACN-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O3S2/c1-2-3-7-19(12-6-8-24(21,22)10-12)13(20)9-23-15-16-14(17-18-15)11-4-5-11/h11-12H,2-10H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyANUYWKPWOJLKNA-LBPRGKRZSA-N
MW372.52 g/mol
LogP1.59
Rot. Bonds8

About N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 30472508) has the molecular formula C15H24N4O3S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID30472508
Molecular FormulaC15H24N4O3S2
Molecular Weight372.52 g/mol
Exact Mass372.13
IUPAC NameN-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N4O3S2/c1-2-3-7-19(12-6-8-24(21,22)10-12)13(20)9-23-15-16-14(17-18-15)11-4-5-11/h11-12H,2-10H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyANUYWKPWOJLKNA-LBPRGKRZSA-N
XLogP1.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 30472508) is N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ANUYWKPWOJLKNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O3S2/c1-2-3-7-19(12-6-8-24(21,22)10-12)13(20)9-23-15-16-14(17-18-15)11-4-5-11/h11-12H,2-10H2,1H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 372.52 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 30472508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).