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

C12H20N4O2S — CID 7451480

IUPAC(2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCn1c(CCNC(=O)[C@@H]2CCCO2)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)/t9-/m0/s1
InChIKeyNCIKJWKLHYBREH-VIFPVBQESA-N
MW284.38 g/mol
LogP0.86
Rot. Bonds6

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

(2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide (PubChem CID 7451480) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
PubChem CID7451480
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
SMILESCCn1c(CCNC(=O)[C@@H]2CCCO2)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)/t9-/m0/s1
InChIKeyNCIKJWKLHYBREH-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide (CID 7451480) is (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide is CCn1c(CCNC(=O)[C@@H]2CCCO2)nnc1SC.
What is the InChIKey of (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
The InChIKey is NCIKJWKLHYBREH-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide?
(2S)-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 (2S)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 7451480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).