4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine

C15H22N4S — CID 115660392

IUPAC4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4S/c1-3-20-10-9-13(2)16-11-14-12-17-19(18-14)15-7-5-4-6-8-15/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyHVMRIQSDJCHADW-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.89
Rot. Bonds8

About 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine (PubChem CID 115660392) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
PubChem CID115660392
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4S/c1-3-20-10-9-13(2)16-11-14-12-17-19(18-14)15-7-5-4-6-8-15/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyHVMRIQSDJCHADW-UHFFFAOYSA-N
XLogP2.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
CID 115660602
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103769065
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
CID 113492048
4-pentan-2-yl-2-phenyltriazole
CID 163429787
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol
CID 110028565
4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 115660477
4-(2-methoxyethylsulfanylmethyl)-2-phenyltriazole
CID 75374713

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine (CID 115660392) is 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine is CCSCCC(C)NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
The InChIKey is HVMRIQSDJCHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-20-10-9-13(2)16-11-14-12-17-19(18-14)15-7-5-4-6-8-15/h4-8,12-13,16H,3,9-11H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine has a molecular weight of 290.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115660392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).