[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol

C15H17N5OS — CID 94962795

IUPAC[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
SMILESCC(C)c1nnc(-n2nnc(CO)c2Cc2ccccc2)s1
InChIInChI=1S/C15H17N5OS/c1-10(2)14-17-18-15(22-14)20-13(12(9-21)16-19-20)8-11-6-4-3-5-7-11/h3-7,10,21H,8-9H2,1-2H3
InChIKeyUAMQHWIRCLPOPF-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.33
Rot. Bonds5

About [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol

[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol (PubChem CID 94962795) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
PubChem CID94962795
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
SMILESCC(C)c1nnc(-n2nnc(CO)c2Cc2ccccc2)s1
InChIInChI=1S/C15H17N5OS/c1-10(2)14-17-18-15(22-14)20-13(12(9-21)16-19-20)8-11-6-4-3-5-7-11/h3-7,10,21H,8-9H2,1-2H3
InChIKeyUAMQHWIRCLPOPF-UHFFFAOYSA-N
XLogP2.33
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The IUPAC name of [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol (CID 94962795) is [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol.
What is the SMILES notation for [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The canonical SMILES for [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol is CC(C)c1nnc(-n2nnc(CO)c2Cc2ccccc2)s1.
What is the InChIKey of [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The InChIKey is UAMQHWIRCLPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10(2)14-17-18-15(22-14)20-13(12(9-21)16-19-20)8-11-6-4-3-5-7-11/h3-7,10,21H,8-9H2,1-2H3.
What are the key properties of [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
[5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol has a molecular weight of 315.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol is sourced from PubChem (CID 94962795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).