1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine

C14H20N4S — CID 63819970

IUPAC1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nncn2C)cc1C
InChIInChI=1S/C14H20N4S/c1-4-12(15)8-11-5-6-13(7-10(11)2)19-14-17-16-9-18(14)3/h5-7,9,12H,4,8,15H2,1-3H3
InChIKeyYYZIYQLBYWOQSL-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.55
Rot. Bonds5

About 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine

1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine (PubChem CID 63819970) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine
PubChem CID63819970
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2nncn2C)cc1C
InChIInChI=1S/C14H20N4S/c1-4-12(15)8-11-5-6-13(7-10(11)2)19-14-17-16-9-18(14)3/h5-7,9,12H,4,8,15H2,1-3H3
InChIKeyYYZIYQLBYWOQSL-UHFFFAOYSA-N
XLogP2.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine?
The IUPAC name of 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine (CID 63819970) is 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine?
The canonical SMILES for 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2nncn2C)cc1C.
What is the InChIKey of 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine?
The InChIKey is YYZIYQLBYWOQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-12(15)8-11-5-6-13(7-10(11)2)19-14-17-16-9-18(14)3/h5-7,9,12H,4,8,15H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine?
1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine has a molecular weight of 276.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine is sourced from PubChem (CID 63819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).