4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline

C20H24ClN5S — CID 55525009

IUPAC4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2CC)cc1
InChIInChI=1S/C20H24ClN5S/c1-4-25(5-2)17-10-8-16(9-11-17)19-23-24-20(26(19)6-3)27-14-15-7-12-18(21)22-13-15/h7-13H,4-6,14H2,1-3H3
InChIKeyURJSOSBWZCIFNP-UHFFFAOYSA-N
MW401.97 g/mol
LogP5.15
Rot. Bonds8

About 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline

4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline (PubChem CID 55525009) has the molecular formula C20H24ClN5S and a molecular weight of 401.97 g/mol. Its IUPAC name is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
PubChem CID55525009
Molecular FormulaC20H24ClN5S
Molecular Weight401.97 g/mol
Exact Mass401.14
IUPAC Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2CC)cc1
InChIInChI=1S/C20H24ClN5S/c1-4-25(5-2)17-10-8-16(9-11-17)19-23-24-20(26(19)6-3)27-14-15-7-12-18(21)22-13-15/h7-13H,4-6,14H2,1-3H3
InChIKeyURJSOSBWZCIFNP-UHFFFAOYSA-N
XLogP5.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.97
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline with MolForge

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Related Compounds

2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 38862897
2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 31047768
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 86901088
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641943
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 3327916
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
CID 112839926

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline (CID 55525009) is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)n2CC)cc1.
What is the InChIKey of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
The InChIKey is URJSOSBWZCIFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5S/c1-4-25(5-2)17-10-8-16(9-11-17)19-23-24-20(26(19)6-3)27-14-15-7-12-18(21)22-13-15/h7-13H,4-6,14H2,1-3H3.
What are the key properties of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline?
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline has a molecular weight of 401.97 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline is sourced from PubChem (CID 55525009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).