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

C16H17N3OS — CID 82203238

IUPAC[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCc1ccc(Cn2nnc(CO)c2Cc2cccs2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-4-6-13(7-5-12)10-19-16(15(11-20)17-18-19)9-14-3-2-8-21-14/h2-8,20H,9-11H2,1H3
InChIKeyPCHCHDYTAFSTCS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.78
Rot. Bonds5

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

[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 82203238) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
PubChem CID82203238
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
SMILESCc1ccc(Cn2nnc(CO)c2Cc2cccs2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-4-6-13(7-5-12)10-19-16(15(11-20)17-18-19)9-14-3-2-8-21-14/h2-8,20H,9-11H2,1H3
InChIKeyPCHCHDYTAFSTCS-UHFFFAOYSA-N
XLogP2.78
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol (CID 82203238) is [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is Cc1ccc(Cn2nnc(CO)c2Cc2cccs2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is PCHCHDYTAFSTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-4-6-13(7-5-12)10-19-16(15(11-20)17-18-19)9-14-3-2-8-21-14/h2-8,20H,9-11H2,1H3.
What are the key properties of [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol?
[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 299.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82203238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).