N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H22N4O3S2 — CID 7514188

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O3S2/c1-10(2)6-17(11-4-5-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyKBFHRUUGHONRGF-NSHDSACASA-N
MW346.48 g/mol
LogP0.58
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7514188) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7514188
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O3S2/c1-10(2)6-17(11-4-5-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyKBFHRUUGHONRGF-NSHDSACASA-N
XLogP0.58
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16306227
N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 4839537
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4834658
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-((1-methyl-1H-tetrazol-5-yl)thio)acetamide
CID 16317486
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 16273137
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
3-(2-methylpropylsulfonyl)-N-propan-2-yl-N-propyl-1,2,4-triazole-1-carboxamide
CID 20354926
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 2489934
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2578577
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 3253852
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 6599615

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7514188) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)CN(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KBFHRUUGHONRGF-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-10(2)6-17(11-4-5-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7514188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).