[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol

C17H19N3OS — CID 94936106

IUPAC[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
SMILESCCCCc1ccc(-n2nnc(CO)c2-c2cccs2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-17(15(12-21)18-19-20)16-6-4-11-22-16/h4,6-11,21H,2-3,5,12H2,1H3
InChIKeyLYIXHIICLFIIMG-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.83
Rot. Bonds6

About [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol

[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol (PubChem CID 94936106) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
PubChem CID94936106
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
SMILESCCCCc1ccc(-n2nnc(CO)c2-c2cccs2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-17(15(12-21)18-19-20)16-6-4-11-22-16/h4,6-11,21H,2-3,5,12H2,1H3
InChIKeyLYIXHIICLFIIMG-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylsulfanylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82200897
[1-(4-hexylphenyl)-5-iodotriazol-4-yl]methanol
CID 70928360
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
CID 94935952
N-[3-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetamide
CID 94938963
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 94962827
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
[1-(4-chloro-2-methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94935792
[1-(2,4-dimethoxyphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94938175
2-[1-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031628
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 38855974
4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173912

Frequently Asked Questions

What is the IUPAC name of [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol?
The IUPAC name of [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol (CID 94936106) is [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol?
The canonical SMILES for [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol is CCCCc1ccc(-n2nnc(CO)c2-c2cccs2)cc1.
What is the InChIKey of [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol?
The InChIKey is LYIXHIICLFIIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-3-5-13-7-9-14(10-8-13)20-17(15(12-21)18-19-20)16-6-4-11-22-16/h4,6-11,21H,2-3,5,12H2,1H3.
What are the key properties of [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol?
[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol has a molecular weight of 313.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol is sourced from PubChem (CID 94936106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).