N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C12H15N5O3S2 — CID 7161202

IUPACN-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NO
InChIInChI=1S/C12H15N5O3S2/c1-2-17-9(6-13-11(19)8-4-3-5-21-8)14-15-12(17)22-7-10(18)16-20/h3-5,20H,2,6-7H2,1H3,(H,13,19)(H,16,18)
InChIKeyKZOPACKPBAQKCZ-UHFFFAOYSA-N
MW341.42 g/mol
LogP0.89
Rot. Bonds7

About N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 7161202) has the molecular formula C12H15N5O3S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID7161202
Molecular FormulaC12H15N5O3S2
Molecular Weight341.42 g/mol
Exact Mass341.06
IUPAC NameN-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NO
InChIInChI=1S/C12H15N5O3S2/c1-2-17-9(6-13-11(19)8-4-3-5-21-8)14-15-12(17)22-7-10(18)16-20/h3-5,20H,2,6-7H2,1H3,(H,13,19)(H,16,18)
InChIKeyKZOPACKPBAQKCZ-UHFFFAOYSA-N
XLogP0.89
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 7161202) is N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NO.
What is the InChIKey of N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KZOPACKPBAQKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S2/c1-2-17-9(6-13-11(19)8-4-3-5-21-8)14-15-12(17)22-7-10(18)16-20/h3-5,20H,2,6-7H2,1H3,(H,13,19)(H,16,18).
What are the key properties of N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 7161202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).