N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine

C26H28ClN5S — CID 42441215

IUPACN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
SMILESCC(C)c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClN5S/c1-19(2)22-9-7-20(8-10-22)16-31(3)17-25-29-30-26(33-18-21-11-13-28-14-12-21)32(25)24-6-4-5-23(27)15-24/h4-15,19H,16-18H2,1-3H3
InChIKeyFGQKNXCDRZQKFR-UHFFFAOYSA-N
MW478.07 g/mol
LogP6.36
Rot. Bonds9

About N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine

N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine (PubChem CID 42441215) has the molecular formula C26H28ClN5S and a molecular weight of 478.07 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
PubChem CID42441215
Molecular FormulaC26H28ClN5S
Molecular Weight478.07 g/mol
Exact Mass477.18
IUPAC NameN-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
SMILESCC(C)c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClN5S/c1-19(2)22-9-7-20(8-10-22)16-31(3)17-25-29-30-26(33-18-21-11-13-28-14-12-21)32(25)24-6-4-5-23(27)15-24/h4-15,19H,16-18H2,1-3H3
InChIKeyFGQKNXCDRZQKFR-UHFFFAOYSA-N
XLogP6.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.07
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26354410
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(2-prop-2-enoxyphenyl)methanamine
CID 118754728
1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42429778
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 42433341
3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 25326872
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
CID 83289602
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44914102
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42481113

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine (CID 42441215) is N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine is CC(C)c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The InChIKey is FGQKNXCDRZQKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5S/c1-19(2)22-9-7-20(8-10-22)16-31(3)17-25-29-30-26(33-18-21-11-13-28-14-12-21)32(25)24-6-4-5-23(27)15-24/h4-15,19H,16-18H2,1-3H3.
What are the key properties of N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine has a molecular weight of 478.07 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine is sourced from PubChem (CID 42441215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).