3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine

C22H19ClN4S — CID 3168621

IUPAC3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C22H19ClN4S/c23-20-10-8-18(9-11-20)16-28-22-26-25-21(19-7-4-13-24-15-19)27(22)14-12-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2
InChIKeyMRRYPQZWAQUFNA-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.53
Rot. Bonds7

About 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine

3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 3168621) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID3168621
Molecular FormulaC22H19ClN4S
Molecular Weight406.94 g/mol
Exact Mass406.10
IUPAC Name3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C22H19ClN4S/c23-20-10-8-18(9-11-20)16-28-22-26-25-21(19-7-4-13-24-15-19)27(22)14-12-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2
InChIKeyMRRYPQZWAQUFNA-UHFFFAOYSA-N
XLogP5.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-[4-benzyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16571258
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
(2R)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1145801
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 35774140
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine (CID 3168621) is 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MRRYPQZWAQUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c23-20-10-8-18(9-11-20)16-28-22-26-25-21(19-7-4-13-24-15-19)27(22)14-12-17-5-2-1-3-6-17/h1-11,13,15H,12,14,16H2.
What are the key properties of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 406.94 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3168621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).