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

C14H20N4S — CID 115660602

IUPAC1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H20N4S/c1-3-19-11-12(2)15-9-13-10-16-18(17-13)14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11H2,1-2H3
InChIKeyWZNVKRPFABUPEX-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.50
Rot. Bonds7

About 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine (PubChem CID 115660602) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
PubChem CID115660602
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H20N4S/c1-3-19-11-12(2)15-9-13-10-16-18(17-13)14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11H2,1-2H3
InChIKeyWZNVKRPFABUPEX-UHFFFAOYSA-N
XLogP2.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115660392
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
1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103769065
4-methyl-N-[(2-phenyltriazol-4-yl)methyl]pentan-1-amine
CID 54913963
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
CID 113492048
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
2,2,3,3-tetramethyl-N-[(2-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 79353260
N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 78987310
4-pentan-2-yl-2-phenyltriazole
CID 163429787
1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 115660784

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine (CID 115660602) is 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine is CCSCC(C)NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The InChIKey is WZNVKRPFABUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-19-11-12(2)15-9-13-10-16-18(17-13)14-7-5-4-6-8-14/h4-8,10,12,15H,3,9,11H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine has a molecular weight of 276.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(2-phenyltriazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 115660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).