5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol

C16H14ClN3O — CID 83968111

IUPAC5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol
SMILESOc1cccc2c(-n3c(CCl)nnc3C3CC3)cccc12
InChIInChI=1S/C16H14ClN3O/c17-9-15-18-19-16(10-7-8-10)20(15)13-5-1-4-12-11(13)3-2-6-14(12)21/h1-6,10,21H,7-9H2
InChIKeyKMPPMKKPYXYDPZ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.74
Rot. Bonds3

About 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol

5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol (PubChem CID 83968111) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol.

Molecular Properties

Compound Name5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol
PubChem CID83968111
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol
SMILESOc1cccc2c(-n3c(CCl)nnc3C3CC3)cccc12
InChIInChI=1S/C16H14ClN3O/c17-9-15-18-19-16(10-7-8-10)20(15)13-5-1-4-12-11(13)3-2-6-14(12)21/h1-6,10,21H,7-9H2
InChIKeyKMPPMKKPYXYDPZ-UHFFFAOYSA-N
XLogP3.74
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
CID 83968139
3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
CID 83967953
3-chloro-5-cyclopropyl-4-(2-propylphenyl)-1,2,4-triazole
CID 55185338
3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 115398397
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole
CID 114827253
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
3-chloro-5-cyclopropyl-4-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 63385204
[5-(oxan-4-yl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395856
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol?
The IUPAC name of 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol (CID 83968111) is 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol.
What is the SMILES notation for 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol?
The canonical SMILES for 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol is Oc1cccc2c(-n3c(CCl)nnc3C3CC3)cccc12.
What is the InChIKey of 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol?
The InChIKey is KMPPMKKPYXYDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-9-15-18-19-16(10-7-8-10)20(15)13-5-1-4-12-11(13)3-2-6-14(12)21/h1-6,10,21H,7-9H2.
What are the key properties of 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol?
5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol has a molecular weight of 299.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol is sourced from PubChem (CID 83968111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).