1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole

C14H19N3S — CID 53232113

IUPAC1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole
SMILESCC(C)CCn1nncc1CSc1ccccc1
InChIInChI=1S/C14H19N3S/c1-12(2)8-9-17-13(10-15-16-17)11-18-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyFHJLZNLMDXVYML-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.62
Rot. Bonds6

About 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole

1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole (PubChem CID 53232113) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole
PubChem CID53232113
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole
SMILESCC(C)CCn1nncc1CSc1ccccc1
InChIInChI=1S/C14H19N3S/c1-12(2)8-9-17-13(10-15-16-17)11-18-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyFHJLZNLMDXVYML-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole?
The IUPAC name of 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole (CID 53232113) is 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole.
What is the SMILES notation for 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole?
The canonical SMILES for 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole is CC(C)CCn1nncc1CSc1ccccc1.
What is the InChIKey of 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole?
The InChIKey is FHJLZNLMDXVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-12(2)8-9-17-13(10-15-16-17)11-18-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole?
1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole has a molecular weight of 261.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-(phenylsulfanylmethyl)triazole is sourced from PubChem (CID 53232113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).