[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol

C18H27N3O2 — CID 94939967

IUPAC[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol
SMILESCCCCOc1ccc(-n2nnc(CO)c2C(CC)CC)cc1
InChIInChI=1S/C18H27N3O2/c1-4-7-12-23-16-10-8-15(9-11-16)21-18(14(5-2)6-3)17(13-22)19-20-21/h8-11,14,22H,4-7,12-13H2,1-3H3
InChIKeySRXXQZTYXDFSRA-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.84
Rot. Bonds9

About [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol

[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol (PubChem CID 94939967) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol
PubChem CID94939967
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol
SMILESCCCCOc1ccc(-n2nnc(CO)c2C(CC)CC)cc1
InChIInChI=1S/C18H27N3O2/c1-4-7-12-23-16-10-8-15(9-11-16)21-18(14(5-2)6-3)17(13-22)19-20-21/h8-11,14,22H,4-7,12-13H2,1-3H3
InChIKeySRXXQZTYXDFSRA-UHFFFAOYSA-N
XLogP3.84
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
CID 82195374
[1-[4-(2-methylpropoxy)phenyl]-5-propyltriazol-4-yl]methanol
CID 82199899
[5-iodo-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 125478406
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030
1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82199810
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
[5-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanol
CID 94944971
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82195927
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The IUPAC name of [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol (CID 94939967) is [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The canonical SMILES for [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol is CCCCOc1ccc(-n2nnc(CO)c2C(CC)CC)cc1.
What is the InChIKey of [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol?
The InChIKey is SRXXQZTYXDFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-7-12-23-16-10-8-15(9-11-16)21-18(14(5-2)6-3)17(13-22)19-20-21/h8-11,14,22H,4-7,12-13H2,1-3H3.
What are the key properties of [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol?
[1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol has a molecular weight of 317.43 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxyphenyl)-5-pentan-3-yltriazol-4-yl]methanol is sourced from PubChem (CID 94939967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).