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

C11H13N3OS — CID 82204570

IUPAC[1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C11H13N3OS/c1-2-5-14-11(10(8-15)12-13-14)7-9-4-3-6-16-9/h2-4,6,15H,1,5,7-8H2
InChIKeyJVMKVHGISRMQKP-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.61
Rot. Bonds5

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

[1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82204570) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82204570
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESC=CCn1nnc(CO)c1Cc1cccs1
InChIInChI=1S/C11H13N3OS/c1-2-5-14-11(10(8-15)12-13-14)7-9-4-3-6-16-9/h2-4,6,15H,1,5,7-8H2
InChIKeyJVMKVHGISRMQKP-UHFFFAOYSA-N
XLogP1.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82204570) is [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is C=CCn1nnc(CO)c1Cc1cccs1.
What is the InChIKey of [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is JVMKVHGISRMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-5-14-11(10(8-15)12-13-14)7-9-4-3-6-16-9/h2-4,6,15H,1,5,7-8H2.
What are the key properties of [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 235.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-prop-2-enyl-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82204570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).