(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine

C11H14N4S — CID 3231626

IUPAC(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine
SMILESCn1c(CN)nnc1SCc1ccccc1
InChIInChI=1S/C11H14N4S/c1-15-10(7-12)13-14-11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3
InChIKeyJDDUIALLKZEBHC-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.57
Rot. Bonds4

About (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine

(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 3231626) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine
PubChem CID3231626
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine
SMILESCn1c(CN)nnc1SCc1ccccc1
InChIInChI=1S/C11H14N4S/c1-15-10(7-12)13-14-11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3
InChIKeyJDDUIALLKZEBHC-UHFFFAOYSA-N
XLogP1.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine (CID 3231626) is (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine is Cn1c(CN)nnc1SCc1ccccc1.
What is the InChIKey of (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is JDDUIALLKZEBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-15-10(7-12)13-14-11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3.
What are the key properties of (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine?
(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 234.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 3231626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).