(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine

C23H28N4OS — CID 23933596

IUPAC(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine
SMILESC=CCSc1nnc([C@@H](N)CC(C)C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H28N4OS/c1-4-14-29-23-26-25-22(21(24)15-17(2)3)27(23)19-10-12-20(13-11-19)28-16-18-8-6-5-7-9-18/h4-13,17,21H,1,14-16,24H2,2-3H3/t21-/m0/s1
InChIKeyUEUKSFSLRALYEZ-NRFANRHFSA-N
MW408.57 g/mol
LogP5.17
Rot. Bonds10

About (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine

(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 23933596) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID23933596
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine
SMILESC=CCSc1nnc([C@@H](N)CC(C)C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H28N4OS/c1-4-14-29-23-26-25-22(21(24)15-17(2)3)27(23)19-10-12-20(13-11-19)28-16-18-8-6-5-7-9-18/h4-13,17,21H,1,14-16,24H2,2-3H3/t21-/m0/s1
InChIKeyUEUKSFSLRALYEZ-NRFANRHFSA-N
XLogP5.17
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine
CID 23856822
1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 10944951
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
3-methyl-1-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 61360765
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
1-(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 15434319
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 171230798
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine (CID 23933596) is (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine is C=CCSc1nnc([C@@H](N)CC(C)C)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is UEUKSFSLRALYEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-14-29-23-26-25-22(21(24)15-17(2)3)27(23)19-10-12-20(13-11-19)28-16-18-8-6-5-7-9-18/h4-13,17,21H,1,14-16,24H2,2-3H3/t21-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine?
(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 408.57 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 23933596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).