4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole

C20H20ClN3OS — CID 71521237

IUPAC4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESClc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C20H20ClN3OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14H2
InChIKeyVJIMRYYHPMLSON-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.53
Rot. Bonds6

About 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole

4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 71521237) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID71521237
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESClc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C20H20ClN3OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14H2
InChIKeyVJIMRYYHPMLSON-UHFFFAOYSA-N
XLogP5.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid
CID 3168527
2-[[4-(2-Ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 653234
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
N-(2-chlorophenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157472
3-{[2-(4-methoxyphenoxy)ethyl]thio}-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 1781520
3-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 1815824
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2299954
4-[5-(4-Chloro-phenoxymethyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-benzonitrile
CID 4371275

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole (CID 71521237) is 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole is Clc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is VJIMRYYHPMLSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14H2.
What are the key properties of 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 385.92 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 71521237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).