2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C10H14N4O4S — CID 66213601

IUPAC2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)Cn2cc(C=O)nn2)CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O4S/c1-10(2-3-19(17,18)7-10)11-9(16)5-14-4-8(6-15)12-13-14/h4,6H,2-3,5,7H2,1H3,(H,11,16)
InChIKeyCRRIKCUVRVQIGN-UHFFFAOYSA-N
MW286.31 g/mol
LogP-1.22
Rot. Bonds4

About 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 66213601) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID66213601
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)Cn2cc(C=O)nn2)CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O4S/c1-10(2-3-19(17,18)7-10)11-9(16)5-14-4-8(6-15)12-13-14/h4,6H,2-3,5,7H2,1H3,(H,11,16)
InChIKeyCRRIKCUVRVQIGN-UHFFFAOYSA-N
XLogP-1.22
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 114419500
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7712979
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7878273
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371
N-carbamoyl-2-(4-formyltriazol-1-yl)acetamide
CID 66214589
2-(5-amino-2-oxo-1-pyridinyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 62817058
2-(4-formyltriazol-1-yl)-N-(4-methylphenyl)acetamide
CID 66215783
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16539048
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methylcyclohexyl)acetamide
CID 115459722
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16531555
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804359

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 66213601) is 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)Cn2cc(C=O)nn2)CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CRRIKCUVRVQIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-10(2-3-19(17,18)7-10)11-9(16)5-14-4-8(6-15)12-13-14/h4,6H,2-3,5,7H2,1H3,(H,11,16).
What are the key properties of 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 286.31 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyltriazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 66213601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).