N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide

C12H20N4O2S — CID 3232109

IUPACN-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCn1c(CCNC(=O)C2CCCO2)nnc1SC
InChIInChI=1S/C12H20N4O2S/c1-3-16-10(14-15-12(16)19-2)6-7-13-11(17)9-5-4-8-18-9/h9H,3-8H2,1-2H3,(H,13,17)
InChIKeyNCIKJWKLHYBREH-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.86
Rot. Bonds6

About N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide

N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide (PubChem CID 3232109) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
PubChem CID3232109
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCn1c(CCNC(=O)C2CCCO2)nnc1SC
InChIInChI=1S/C12H20N4O2S/c1-3-16-10(14-15-12(16)19-2)6-7-13-11(17)9-5-4-8-18-9/h9H,3-8H2,1-2H3,(H,13,17)
InChIKeyNCIKJWKLHYBREH-UHFFFAOYSA-N
XLogP0.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212486
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 655570
2-[5-(Methylethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465944
[3-(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3232023
N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 3232071
N-cyclopentyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812608
2-[[4-(Oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812619
N-cyclopentyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812621
N-cyclohexyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812623
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812652
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 43812653

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide (CID 3232109) is N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide is CCn1c(CCNC(=O)C2CCCO2)nnc1SC.
What is the InChIKey of N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The InChIKey is NCIKJWKLHYBREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-16-10(14-15-12(16)19-2)6-7-13-11(17)9-5-4-8-18-9/h9H,3-8H2,1-2H3,(H,13,17).
What are the key properties of N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 0.86, 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-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 3232109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).