2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide

C12H21N5O3S — CID 61111482

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-14-12(13)15-16/h9-10H,2-8H2,1H3,(H2,13,15)
InChIKeyZGUBMMNAZOGCNG-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.32
Rot. Bonds6

About 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 61111482) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID61111482
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-14-12(13)15-16/h9-10H,2-8H2,1H3,(H2,13,15)
InChIKeyZGUBMMNAZOGCNG-UHFFFAOYSA-N
XLogP-0.32
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 24604241
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24613879
N-(1,1-dioxothiolan-3-yl)-2-(tetrazol-1-yl)acetamide
CID 45148250
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47162051
3-Cyclopentylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53626825
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-4-yl)acetamide
CID 54901620
2-(3-Amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 54902133
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]acetamide
CID 56254006
N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60363657
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
CID 60845211
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 61111482) is 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide is CCCCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ZGUBMMNAZOGCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-14-12(13)15-16/h9-10H,2-8H2,1H3,(H2,13,15).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 315.40 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 61111482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).