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

C10H17N5O2 — CID 125443988

IUPAC(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide
SMILESC[C@@]1(C(=O)NCc2nc(N)n[nH]2)CCCCO1
InChIInChI=1S/C10H17N5O2/c1-10(4-2-3-5-17-10)8(16)12-6-7-13-9(11)15-14-7/h2-6H2,1H3,(H,12,16)(H3,11,13,14,15)/t10-/m0/s1
InChIKeyIHEXIHAWGYVZJF-JTQLQIEISA-N
MW239.28 g/mol
LogP-0.04
Rot. Bonds3

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

(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide (PubChem CID 125443988) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide
PubChem CID125443988
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide
SMILESC[C@@]1(C(=O)NCc2nc(N)n[nH]2)CCCCO1
InChIInChI=1S/C10H17N5O2/c1-10(4-2-3-5-17-10)8(16)12-6-7-13-9(11)15-14-7/h2-6H2,1H3,(H,12,16)(H3,11,13,14,15)/t10-/m0/s1
InChIKeyIHEXIHAWGYVZJF-JTQLQIEISA-N
XLogP-0.04
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide?
The IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide (CID 125443988) is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide is C[C@@]1(C(=O)NCc2nc(N)n[nH]2)CCCCO1.
What is the InChIKey of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide?
The InChIKey is IHEXIHAWGYVZJF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17N5O2/c1-10(4-2-3-5-17-10)8(16)12-6-7-13-9(11)15-14-7/h2-6H2,1H3,(H,12,16)(H3,11,13,14,15)/t10-/m0/s1.
What are the key properties of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide?
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide has a molecular weight of 239.28 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide is sourced from PubChem (CID 125443988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).