(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide

C12H20N4O2 — CID 129479148

IUPAC(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
SMILESCC[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H20N4O2/c1-3-10-9(5-4-6-18-10)12(17)16(2)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)/t9-,10-/m0/s1
InChIKeyBOQKSCGAOUVPMU-UWVGGRQHSA-N
MW252.32 g/mol
LogP0.97
Rot. Bonds4

About (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide

(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide (PubChem CID 129479148) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
PubChem CID129479148
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
SMILESCC[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H20N4O2/c1-3-10-9(5-4-6-18-10)12(17)16(2)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)/t9-,10-/m0/s1
InChIKeyBOQKSCGAOUVPMU-UWVGGRQHSA-N
XLogP0.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide
CID 129479147
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentanecarboxamide
CID 64510528
(3S)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide
CID 81141505
(2S,3S)-2-ethyl-N,N-dimethyloxane-3-carboxamide
CID 130638177
N-methyl-1-(oxolan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64518418
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64511060
3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
CID 116508875
(2R,3R)-2-ethyl-N-(6-methoxy-3-pyridinyl)-N-methyloxane-3-carboxamide
CID 129479274
1-(2,2-dimethylpropanoyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 64511827
(3R)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 64517291
N-methyl-2-morpholin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 66428762
2-[cyclopropyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64516941

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide?
The IUPAC name of (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide (CID 129479148) is (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide is CC[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide?
The InChIKey is BOQKSCGAOUVPMU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-10-9(5-4-6-18-10)12(17)16(2)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide?
(2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide has a molecular weight of 252.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-3-carboxamide is sourced from PubChem (CID 129479148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).