(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

C12H21N5O2 — CID 125445372

IUPAC(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)C[C@@H](C(=O)NCCc2nc(N)n[nH]2)CCO1
InChIInChI=1S/C12H21N5O2/c1-12(2)7-8(4-6-19-12)10(18)14-5-3-9-15-11(13)17-16-9/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t8-/m0/s1
InChIKeyDBVKMEGQXDRSHZ-QMMMGPOBSA-N
MW267.33 g/mol
LogP0.25
Rot. Bonds4

About (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 125445372) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID125445372
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
SMILESCC1(C)C[C@@H](C(=O)NCCc2nc(N)n[nH]2)CCO1
InChIInChI=1S/C12H21N5O2/c1-12(2)7-8(4-6-19-12)10(18)14-5-3-9-15-11(13)17-16-9/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t8-/m0/s1
InChIKeyDBVKMEGQXDRSHZ-QMMMGPOBSA-N
XLogP0.25
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Related Compounds

(4R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 137108620
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
2,2-dimethyl-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]oxane-4-carboxamide
CID 131921433
methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 91763287
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885829
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
CID 118782726
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
(1R)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 125441546
(4aR,6S,8aS)-2-acetyl-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154567742
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide
CID 125443988
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
CID 45205274

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide (CID 125445372) is (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide is CC1(C)C[C@@H](C(=O)NCCc2nc(N)n[nH]2)CCO1.
What is the InChIKey of (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is DBVKMEGQXDRSHZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2)7-8(4-6-19-12)10(18)14-5-3-9-15-11(13)17-16-9/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17)/t8-/m0/s1.
What are the key properties of (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide?
(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 125445372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).