1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine

C21H26N4S — CID 23883385

IUPAC1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(SCc2ccc(C)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H26N4S/c1-3-7-19(22)20-23-24-21(25(20)14-17-8-5-4-6-9-17)26-15-18-12-10-16(2)11-13-18/h4-6,8-13,19H,3,7,14-15,22H2,1-2H3
InChIKeyLSMXHLDXPVBXIA-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.73
Rot. Bonds8

About 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine

1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 23883385) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID23883385
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(SCc2ccc(C)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H26N4S/c1-3-7-19(22)20-23-24-21(25(20)14-17-8-5-4-6-9-17)26-15-18-12-10-16(2)11-13-18/h4-6,8-13,19H,3,7,14-15,22H2,1-2H3
InChIKeyLSMXHLDXPVBXIA-UHFFFAOYSA-N
XLogP4.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propan-1-amine
CID 23828521
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 23769880
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 15434319
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine
CID 23856822
(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 23913341
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine (CID 23883385) is 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine is CCCC(N)c1nnc(SCc2ccc(C)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is LSMXHLDXPVBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-3-7-19(22)20-23-24-21(25(20)14-17-8-5-4-6-9-17)26-15-18-12-10-16(2)11-13-18/h4-6,8-13,19H,3,7,14-15,22H2,1-2H3.
What are the key properties of 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine?
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 366.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 23883385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).