N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide

C8H12N4O4S — CID 83092747

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O4S/c1-16-8-10-7(11-12-8)9-6(13)5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyFWEWWNBONNRMLD-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.81
Rot. Bonds3

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 83092747) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID83092747
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCOc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O4S/c1-16-8-10-7(11-12-8)9-6(13)5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyFWEWWNBONNRMLD-UHFFFAOYSA-N
XLogP-0.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 113456463
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127200
1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
CID 43429642
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089285
N-(3-methoxy-1H-1,2,4-triazol-5-yl)formamide
CID 83102737
(3S)-N-(1H-indazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 97079601
N-[3-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 83101108
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 83101088
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-propan-2-yloxyacetamide
CID 112603305

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide (CID 83092747) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide is COc1n[nH]c(NC(=O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is FWEWWNBONNRMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-16-8-10-7(11-12-8)9-6(13)5-2-3-17(14,15)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12,13).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 260.27 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 83092747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).