4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

C18H18ClN3OS2 — CID 3915883

IUPAC4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1
InChIInChI=1S/C18H18ClN3OS2/c19-13-6-8-14(9-7-13)22-17(16-5-3-11-24-16)20-21-18(22)25-12-15-4-1-2-10-23-15/h3,5-9,11,15H,1-2,4,10,12H2
InChIKeyBTYDPHBUYHGLLN-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.31
Rot. Bonds5

About 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 3915883) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID3915883
Molecular FormulaC18H18ClN3OS2
Molecular Weight391.95 g/mol
Exact Mass391.06
IUPAC Name4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1
InChIInChI=1S/C18H18ClN3OS2/c19-13-6-8-14(9-7-13)22-17(16-5-3-11-24-16)20-21-18(22)25-12-15-4-1-2-10-23-15/h3,5-9,11,15H,1-2,4,10,12H2
InChIKeyBTYDPHBUYHGLLN-UHFFFAOYSA-N
XLogP5.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
4-(2-methoxy-5-methylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 40657330
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 42966719
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2042680
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 2039668
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (CID 3915883) is 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is Clc1ccc(-n2c(SCC3CCCCO3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is BTYDPHBUYHGLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c19-13-6-8-14(9-7-13)22-17(16-5-3-11-24-16)20-21-18(22)25-12-15-4-1-2-10-23-15/h3,5-9,11,15H,1-2,4,10,12H2.
What are the key properties of 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 391.95 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3915883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).