3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C20H23ClN6OS — CID 16586643

IUPAC3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C2CC2)CC1
InChIInChI=1S/C20H23ClN6OS/c1-13-8-10-26(11-9-13)19-23-24-20(27(19)16-6-7-16)29-12-17-22-18(25-28-17)14-2-4-15(21)5-3-14/h2-5,13,16H,6-12H2,1H3
InChIKeyVHWKEFXWZIMBSX-UHFFFAOYSA-N
MW430.97 g/mol
LogP4.84
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 16586643) has the molecular formula C20H23ClN6OS and a molecular weight of 430.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID16586643
Molecular FormulaC20H23ClN6OS
Molecular Weight430.97 g/mol
Exact Mass430.13
IUPAC Name3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C2CC2)CC1
InChIInChI=1S/C20H23ClN6OS/c1-13-8-10-26(11-9-13)19-23-24-20(27(19)16-6-7-16)29-12-17-22-18(25-28-17)14-2-4-15(21)5-3-14/h2-5,13,16H,6-12H2,1H3
InChIKeyVHWKEFXWZIMBSX-UHFFFAOYSA-N
XLogP4.84
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51319338
5-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46517084
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
4-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46694323
3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574985
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
3-(furan-2-yl)-5-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39976963

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 16586643) is 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CC1CCN(c2nnc(SCc3nc(-c4ccc(Cl)cc4)no3)n2C2CC2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VHWKEFXWZIMBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6OS/c1-13-8-10-26(11-9-13)19-23-24-20(27(19)16-6-7-16)29-12-17-22-18(25-28-17)14-2-4-15(21)5-3-14/h2-5,13,16H,6-12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 430.97 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 16586643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).