2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol

C19H23N3O2 — CID 170680631

IUPAC2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2cnc(C)n2)cc1O
InChIInChI=1S/C19H23N3O2/c1-11(2)15-6-5-12(3)7-16(15)19-17(23)8-14(9-18(19)24)22-10-20-13(4)21-22/h7-10,15-16,23-24H,1,5-6H2,2-4H3/t15-,16+/m0/s1
InChIKeySWLUHQIZMDPTIF-JKSUJKDBSA-N
MW325.41 g/mol
LogP4.00
Rot. Bonds3

About 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol (PubChem CID 170680631) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol
PubChem CID170680631
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2cnc(C)n2)cc1O
InChIInChI=1S/C19H23N3O2/c1-11(2)15-6-5-12(3)7-16(15)19-17(23)8-14(9-18(19)24)22-10-20-13(4)21-22/h7-10,15-16,23-24H,1,5-6H2,2-4H3/t15-,16+/m0/s1
InChIKeySWLUHQIZMDPTIF-JKSUJKDBSA-N
XLogP4.00
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol (CID 170680631) is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2cnc(C)n2)cc1O.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol?
The InChIKey is SWLUHQIZMDPTIF-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-11(2)15-6-5-12(3)7-16(15)19-17(23)8-14(9-18(19)24)22-10-20-13(4)21-22/h7-10,15-16,23-24H,1,5-6H2,2-4H3/t15-,16+/m0/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol?
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol has a molecular weight of 325.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol is sourced from PubChem (CID 170680631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).