2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide

C11H15N5O3S — CID 61114222

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N5O3S/c1-2-4-16(9-3-5-20(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h1,8-9H,3-7H2,(H2,12,14)
InChIKeyMXQBMQYWCUHTQJ-UHFFFAOYSA-N
MW297.34 g/mol
LogP-1.49
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide (PubChem CID 61114222) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide
PubChem CID61114222
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N5O3S/c1-2-4-16(9-3-5-20(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h1,8-9H,3-7H2,(H2,12,14)
InChIKeyMXQBMQYWCUHTQJ-UHFFFAOYSA-N
XLogP-1.49
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
CID 60845211
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 61015791
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-(thiolan-3-yl)acetamide
CID 61017012
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)acetamide
CID 61105623
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61111482
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 61113424
2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61125953

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide (CID 61114222) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide is C#CCN(C(=O)Cn1cnc(N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide?
The InChIKey is MXQBMQYWCUHTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-2-4-16(9-3-5-20(18,19)7-9)10(17)6-15-8-13-11(12)14-15/h1,8-9H,3-7H2,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide has a molecular weight of 297.34 g/mol, XLogP of -1.49, 4 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-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 61114222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).