(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol

C7H12N3O+ — CID 59294630

IUPAC(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol
SMILESC/C=C(\O)c1n(C)nc[n+]1C
InChIInChI=1S/C7H11N3O/c1-4-6(11)7-9(2)5-8-10(7)3/h4-5H,1-3H3/p+1/b6-4-
InChIKeyNFTRMZRGMKOURO-XQRVVYSFSA-O
MW154.19 g/mol
LogP0.16
Rot. Bonds1

About (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol

(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol (PubChem CID 59294630) has the molecular formula C7H12N3O+ and a molecular weight of 154.19 g/mol. Its IUPAC name is (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol.

Molecular Properties

Compound Name(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol
PubChem CID59294630
Molecular FormulaC7H12N3O+
Molecular Weight154.19 g/mol
Exact Mass154.10
IUPAC Name(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol
SMILESC/C=C(\O)c1n(C)nc[n+]1C
InChIInChI=1S/C7H11N3O/c1-4-6(11)7-9(2)5-8-10(7)3/h4-5H,1-3H3/p+1/b6-4-
InChIKeyNFTRMZRGMKOURO-XQRVVYSFSA-O
XLogP0.16
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol?
The IUPAC name of (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol (CID 59294630) is (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol.
What is the SMILES notation for (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol?
The canonical SMILES for (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol is C/C=C(\O)c1n(C)nc[n+]1C.
What is the InChIKey of (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol?
The InChIKey is NFTRMZRGMKOURO-XQRVVYSFSA-O. The full InChI is InChI=1S/C7H11N3O/c1-4-6(11)7-9(2)5-8-10(7)3/h4-5H,1-3H3/p+1/b6-4-.
What are the key properties of (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol?
(Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol has a molecular weight of 154.19 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)prop-1-en-1-ol is sourced from PubChem (CID 59294630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).