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

C12H21N5O3S2 — CID 7704647

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1n[nH]c(N)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-8(2)5-17(9-3-4-22(19,20)7-9)10(18)6-21-12-14-11(13)15-16-12/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyUNKHBCOXADUEBU-SECBINFHSA-N
MW347.47 g/mol
LogP0.15
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 7704647) has the molecular formula C12H21N5O3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID7704647
Molecular FormulaC12H21N5O3S2
Molecular Weight347.47 g/mol
Exact Mass347.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1n[nH]c(N)n1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-8(2)5-17(9-3-4-22(19,20)7-9)10(18)6-21-12-14-11(13)15-16-12/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyUNKHBCOXADUEBU-SECBINFHSA-N
XLogP0.15
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.15
H-Bond Donors ≤ 52
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 3253852
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514187
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514188
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7700770
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7700772
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7704521
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7704524
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7704595
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7704596

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 7704647) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CSc1n[nH]c(N)n1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is UNKHBCOXADUEBU-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N5O3S2/c1-8(2)5-17(9-3-4-22(19,20)7-9)10(18)6-21-12-14-11(13)15-16-12/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16)/t9-/m1/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 347.47 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).