(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine

C31H30N4OS — CID 23856822

IUPAC(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine
SMILESCc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)n2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N4OS/c1-23-12-14-26(15-13-23)22-37-31-34-33-30(29(32)20-24-8-4-2-5-9-24)35(31)27-16-18-28(19-17-27)36-21-25-10-6-3-7-11-25/h2-19,29H,20-22,32H2,1H3/t29-/m0/s1
InChIKeyFEQROSCOSAWHJP-LJAQVGFWSA-N
MW506.68 g/mol
LogP6.69
Rot. Bonds10

About (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine

(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine (PubChem CID 23856822) has the molecular formula C31H30N4OS and a molecular weight of 506.68 g/mol. Its IUPAC name is (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine
PubChem CID23856822
Molecular FormulaC31H30N4OS
Molecular Weight506.68 g/mol
Exact Mass506.21
IUPAC Name(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine
SMILESCc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)n2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N4OS/c1-23-12-14-26(15-13-23)22-37-31-34-33-30(29(32)20-24-8-4-2-5-9-24)35(31)27-16-18-28(19-17-27)36-21-25-10-6-3-7-11-25/h2-19,29H,20-22,32H2,1H3/t29-/m0/s1
InChIKeyFEQROSCOSAWHJP-LJAQVGFWSA-N
XLogP6.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine with MolForge

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Related Compounds

(1S)-3-methyl-1-[4-(4-phenylmethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]butan-1-amine
CID 23933596
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3297869
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine?
The IUPAC name of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine (CID 23856822) is (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine is Cc1ccc(CSc2nnc([C@@H](N)Cc3ccccc3)n2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine?
The InChIKey is FEQROSCOSAWHJP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4OS/c1-23-12-14-26(15-13-23)22-37-31-34-33-30(29(32)20-24-8-4-2-5-9-24)35(31)27-16-18-28(19-17-27)36-21-25-10-6-3-7-11-25/h2-19,29H,20-22,32H2,1H3/t29-/m0/s1.
What are the key properties of (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine?
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine has a molecular weight of 506.68 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]-2-phenylethanamine is sourced from PubChem (CID 23856822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).