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

C13H22N4O2S — CID 74250675

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)C1CCCCO1
InChIInChI=1S/C13H22N4O2S/c1-3-17-10(2)15-16-13(17)20-9-7-14-12(18)11-6-4-5-8-19-11/h11H,3-9H2,1-2H3,(H,14,18)
InChIKeyTZPPFDDHXZBLGP-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.38
Rot. Bonds6

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

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide (PubChem CID 74250675) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide
PubChem CID74250675
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)C1CCCCO1
InChIInChI=1S/C13H22N4O2S/c1-3-17-10(2)15-16-13(17)20-9-7-14-12(18)11-6-4-5-8-19-11/h11H,3-9H2,1-2H3,(H,14,18)
InChIKeyTZPPFDDHXZBLGP-UHFFFAOYSA-N
XLogP1.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 154894688
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 74236469
(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97187292
ethyl 3-(oxane-2-carbonylamino)propanoate
CID 62213374
N-(3-amino-3-sulfanylidenepropyl)oxane-2-carboxamide
CID 62667262
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
N-(2-oxopropyl)oxane-2-carboxamide
CID 64997273
(2S)-N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
CID 7451478
N-[2-(propylamino)ethyl]oxolane-2-carboxamide
CID 62658997
N-(3-amino-3-hydroxyiminopropyl)oxane-2-carboxamide
CID 76952746

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide (CID 74250675) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide is CCn1c(C)nnc1SCCNC(=O)C1CCCCO1.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide?
The InChIKey is TZPPFDDHXZBLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-17-10(2)15-16-13(17)20-9-7-14-12(18)11-6-4-5-8-19-11/h11H,3-9H2,1-2H3,(H,14,18).
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide is sourced from PubChem (CID 74250675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).