N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine

C24H27ClN6S — CID 42433341

IUPACN-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
SMILESCc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN6S/c1-17-8-5-6-9-19(17)16-32-24-28-27-23(31(24)22-11-7-10-21(25)12-22)15-29(3)14-20-13-26-30(4)18(20)2/h5-13H,14-16H2,1-4H3
InChIKeyHJHQDIAXPXXXFN-UHFFFAOYSA-N
MW467.04 g/mol
LogP5.20
Rot. Bonds8

About N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine

N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine (PubChem CID 42433341) has the molecular formula C24H27ClN6S and a molecular weight of 467.04 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
PubChem CID42433341
Molecular FormulaC24H27ClN6S
Molecular Weight467.04 g/mol
Exact Mass466.17
IUPAC NameN-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine
SMILESCc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H27ClN6S/c1-17-8-5-6-9-19(17)16-32-24-28-27-23(31(24)22-11-7-10-21(25)12-22)15-29(3)14-20-13-26-30(4)18(20)2/h5-13H,14-16H2,1-4H3
InChIKeyHJHQDIAXPXXXFN-UHFFFAOYSA-N
XLogP5.20
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine with MolForge

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Related Compounds

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
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-(4-propan-2-ylphenyl)methanamine
CID 42441215
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
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-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine?
The IUPAC name of 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) is N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine is Cc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1-c1cccc(Cl)c1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine?
The InChIKey is HJHQDIAXPXXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6S/c1-17-8-5-6-9-19(17)16-32-24-28-27-23(31(24)22-11-7-10-21(25)12-22)15-29(3)14-20-13-26-30(4)18(20)2/h5-13H,14-16H2,1-4H3.
What are the key properties of N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine?
N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine has a molecular weight of 467.04 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 42433341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).