(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine

C8H16N4O — CID 97288508

IUPAC(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
SMILESCOCc1nc([C@@H](N)C(C)C)n[nH]1
InChIInChI=1S/C8H16N4O/c1-5(2)7(9)8-10-6(4-13-3)11-12-8/h5,7H,4,9H2,1-3H3,(H,10,11,12)/t7-/m0/s1
InChIKeyVDGZZWOEGABSMU-ZETCQYMHSA-N
MW184.24 g/mol
LogP0.61
Rot. Bonds4

About (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine

(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine (PubChem CID 97288508) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
PubChem CID97288508
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine
SMILESCOCc1nc([C@@H](N)C(C)C)n[nH]1
InChIInChI=1S/C8H16N4O/c1-5(2)7(9)8-10-6(4-13-3)11-12-8/h5,7H,4,9H2,1-3H3,(H,10,11,12)/t7-/m0/s1
InChIKeyVDGZZWOEGABSMU-ZETCQYMHSA-N
XLogP0.61
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine (CID 97288508) is (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine is COCc1nc([C@@H](N)C(C)C)n[nH]1.
What is the InChIKey of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is VDGZZWOEGABSMU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N4O/c1-5(2)7(9)8-10-6(4-13-3)11-12-8/h5,7H,4,9H2,1-3H3,(H,10,11,12)/t7-/m0/s1.
What are the key properties of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine?
(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 184.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 97288508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).