[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol

C13H19N3OS — CID 82208289

IUPAC[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCC(C)CCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C13H19N3OS/c1-10(2)5-6-16-13(12(9-17)14-15-16)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyDQSSHWHUCJHNHM-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.47
Rot. Bonds6

About [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol

[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82208289) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82208289
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCC(C)CCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C13H19N3OS/c1-10(2)5-6-16-13(12(9-17)14-15-16)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyDQSSHWHUCJHNHM-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-Fluorophenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 82203514
[1-[(4-Fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82203538
[1-[(2-Fluorophenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 82203916
[1-[(2-Fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82203937
[1-[(3-Fluorophenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 82211773
[1-[(3-Fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82211797
(1-Benzyl-5-thiophen-2-yltriazol-4-yl)methanol
CID 82203038
[1-Benzyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82203068
[1-[(4-Methylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 82203210
[1-[(4-Methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82203238
[1-[(2-Methylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanol
CID 82204031
[1-[(2-Methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82204056

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82208289) is [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is CC(C)CCn1nnc(CO)c1Cc1cccs1.
What is the InChIKey of [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is DQSSHWHUCJHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10(2)5-6-16-13(12(9-17)14-15-16)8-11-4-3-7-18-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3.
What are the key properties of [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 265.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).