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

C12H19N5OS — CID 82221452

IUPAC[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
SMILESCCCCc1c(CO)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H19N5OS/c1-4-5-6-10-9(7-18)13-16-17(10)12-15-14-11(19-12)8(2)3/h8,18H,4-7H2,1-3H3
InChIKeyRQBFFPDWVFBOSV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.08
Rot. Bonds6

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

[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol (PubChem CID 82221452) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
PubChem CID82221452
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
SMILESCCCCc1c(CO)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H19N5OS/c1-4-5-6-10-9(7-18)13-16-17(10)12-15-14-11(19-12)8(2)3/h8,18H,4-7H2,1-3H3
InChIKeyRQBFFPDWVFBOSV-UHFFFAOYSA-N
XLogP2.08
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The IUPAC name of [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol (CID 82221452) is [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol.
What is the SMILES notation for [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The canonical SMILES for [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol is CCCCc1c(CO)nnn1-c1nnc(C(C)C)s1.
What is the InChIKey of [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
The InChIKey is RQBFFPDWVFBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-5-6-10-9(7-18)13-16-17(10)12-15-14-11(19-12)8(2)3/h8,18H,4-7H2,1-3H3.
What are the key properties of [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol?
[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol has a molecular weight of 281.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol is sourced from PubChem (CID 82221452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).