4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C19H18Cl2N4OS — CID 3168399

IUPAC4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIInChI=1S/C19H18Cl2N4OS/c20-16-4-1-5-17(21)15(16)12-27-19-24-23-18(13-6-8-22-9-7-13)25(19)11-14-3-2-10-26-14/h1,4-9,14H,2-3,10-12H2
InChIKeyHBFZEYNUJRHTKB-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.12
Rot. Bonds6

About 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 3168399) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID3168399
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIInChI=1S/C19H18Cl2N4OS/c20-16-4-1-5-17(21)15(16)12-27-19-24-23-18(13-6-8-22-9-7-13)25(19)11-14-3-2-10-26-14/h1,4-9,14H,2-3,10-12H2
InChIKeyHBFZEYNUJRHTKB-UHFFFAOYSA-N
XLogP5.12
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 6971949
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 43075295
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168395

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 3168399) is 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Clc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1CC1CCCO1.
What is the InChIKey of 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HBFZEYNUJRHTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c20-16-4-1-5-17(21)15(16)12-27-19-24-23-18(13-6-8-22-9-7-13)25(19)11-14-3-2-10-26-14/h1,4-9,14H,2-3,10-12H2.
What are the key properties of 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 421.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3168399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).