3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C23H25ClN6OS — CID 25326872

IUPAC3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCc1nc2ccccc2nc1CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6OS/c1-16-21(26-20-10-4-3-9-19(20)25-16)14-29(2)15-22-27-28-23(32-12-6-11-31)30(22)18-8-5-7-17(24)13-18/h3-5,7-10,13,31H,6,11-12,14-15H2,1-2H3
InChIKeySLPIPPLVFJDPBN-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.28
Rot. Bonds9

About 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 25326872) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
PubChem CID25326872
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
SMILESCc1nc2ccccc2nc1CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6OS/c1-16-21(26-20-10-4-3-9-19(20)25-16)14-29(2)15-22-27-28-23(32-12-6-11-31)30(22)18-8-5-7-17(24)13-18/h3-5,7-10,13,31H,6,11-12,14-15H2,1-2H3
InChIKeySLPIPPLVFJDPBN-UHFFFAOYSA-N
XLogP4.28
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
CID 134093729
3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 122562738
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
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
CID 42734313
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The IUPAC name of 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) is 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is Cc1nc2ccccc2nc1CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
The InChIKey is SLPIPPLVFJDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-16-21(26-20-10-4-3-9-19(20)25-16)14-29(2)15-22-27-28-23(32-12-6-11-31)30(22)18-8-5-7-17(24)13-18/h3-5,7-10,13,31H,6,11-12,14-15H2,1-2H3.
What are the key properties of 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?
3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 469.01 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)-5-[[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 25326872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).