1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol

C16H17N3OS — CID 105128651

IUPAC1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol
SMILESOC(CCCc1cccs1)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-16(10-4-8-14-9-5-11-21-14)15-12-17-18-19(15)13-6-2-1-3-7-13/h1-3,5-7,9,11-12,16,20H,4,8,10H2
InChIKeyWHIWHPUNXMPICZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.39
Rot. Bonds6

About 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol

1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol (PubChem CID 105128651) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol
PubChem CID105128651
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol
SMILESOC(CCCc1cccs1)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-16(10-4-8-14-9-5-11-21-14)15-12-17-18-19(15)13-6-2-1-3-7-13/h1-3,5-7,9,11-12,16,20H,4,8,10H2
InChIKeyWHIWHPUNXMPICZ-UHFFFAOYSA-N
XLogP3.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol
CID 45222910
1-[2,2'-Bithiophen]-4-yl-1H-1,2,3-triazole-4-methanol
CID 62705427
4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile
CID 155935486
[1-(2-Fluorophenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82196478
[1-(2-Fluorophenyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82196504
[1-(4-Fluorophenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82196762
[1-(4-Fluorophenyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82196792
[1-(3-Fluorophenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82197032
[1-(3-Fluorophenyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82197062
phenyl{1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol
CID 45225481
[2-(4-Thiophen-3-yltriazol-1-yl)phenyl]methanol
CID 175169456
[2-(4-Thiophen-2-yltriazol-1-yl)phenyl]methanol
CID 175169521

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol?
The IUPAC name of 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol (CID 105128651) is 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol?
The canonical SMILES for 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol is OC(CCCc1cccs1)c1cnnn1-c1ccccc1.
What is the InChIKey of 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol?
The InChIKey is WHIWHPUNXMPICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-16(10-4-8-14-9-5-11-21-14)15-12-17-18-19(15)13-6-2-1-3-7-13/h1-3,5-7,9,11-12,16,20H,4,8,10H2.
What are the key properties of 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol?
1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol has a molecular weight of 299.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyltriazol-4-yl)-4-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 105128651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).