(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol

C17H17N3O — CID 53474487

IUPAC(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol
SMILESCC(C)[C@H](O)C#CC#Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H17N3O/c1-14(2)17(21)11-7-6-10-16-13-20(19-18-16)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,17,21H,12H2,1-2H3/t17-/m1/s1
InChIKeyLBDJVZXCZAIMJX-QGZVFWFLSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds3

About (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol

(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol (PubChem CID 53474487) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol
PubChem CID53474487
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol
SMILESCC(C)[C@H](O)C#CC#Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H17N3O/c1-14(2)17(21)11-7-6-10-16-13-20(19-18-16)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,17,21H,12H2,1-2H3/t17-/m1/s1
InChIKeyLBDJVZXCZAIMJX-QGZVFWFLSA-N
XLogP1.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyltriazol-4-yl)ethynyl-trimethylsilane
CID 102161279
1-benzyl-4-(2-phenylethynyl)triazole
CID 71424297
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385430
1,4-dibenzyltriazole
CID 56663361
(1-benzyltriazol-4-yl)-naphthalen-2-ylmethanol
CID 134157197
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
1-benzyl-4-fluorotriazole
CID 102109152
1-benzyltriazole-4-carbonyl chloride
CID 87720228
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol?
The IUPAC name of (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol (CID 53474487) is (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol.
What is the SMILES notation for (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol?
The canonical SMILES for (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol is CC(C)[C@H](O)C#CC#Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol?
The InChIKey is LBDJVZXCZAIMJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17N3O/c1-14(2)17(21)11-7-6-10-16-13-20(19-18-16)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,17,21H,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol?
(3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol has a molecular weight of 279.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(1-benzyltriazol-4-yl)-2-methylhepta-4,6-diyn-3-ol is sourced from PubChem (CID 53474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).