2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C13H23N5O3S2 — CID 7845244

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCc1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1N
InChIInChI=1S/C13H23N5O3S2/c1-9(2)6-17(11-4-5-23(20,21)8-11)12(19)7-22-13-16-15-10(3)18(13)14/h9,11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyOIALURVGPGVHKP-NSHDSACASA-N
MW361.49 g/mol
LogP0.06
Rot. Bonds6

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 7845244) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID7845244
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCc1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1N
InChIInChI=1S/C13H23N5O3S2/c1-9(2)6-17(11-4-5-23(20,21)8-11)12(19)7-22-13-16-15-10(3)18(13)14/h9,11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyOIALURVGPGVHKP-NSHDSACASA-N
XLogP0.06
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16274026
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533108
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600136
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 7845244) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is Cc1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is OIALURVGPGVHKP-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-9(2)6-17(11-4-5-23(20,21)8-11)12(19)7-22-13-16-15-10(3)18(13)14/h9,11H,4-8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 361.49 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7845244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).