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

C12H17N3OS — CID 82205361

IUPAC[1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C12H17N3OS/c1-2-3-6-15-12(11(9-16)13-14-15)8-10-5-4-7-17-10/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyKAGNPOOCWDQHBJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.22
Rot. Bonds6

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

[1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82205361) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82205361
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name[1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C12H17N3OS/c1-2-3-6-15-12(11(9-16)13-14-15)8-10-5-4-7-17-10/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyKAGNPOOCWDQHBJ-UHFFFAOYSA-N
XLogP2.22
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82205361) is [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is CCCCn1nnc(CO)c1Cc1cccs1.
What is the InChIKey of [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is KAGNPOOCWDQHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-3-6-15-12(11(9-16)13-14-15)8-10-5-4-7-17-10/h4-5,7,16H,2-3,6,8-9H2,1H3.
What are the key properties of [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 251.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82205361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).