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

C19H16ClN5O2S — CID 67070465

IUPAC2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4cccc(Cl)c4)o3)n2C)cc1
InChIInChI=1S/C19H16ClN5O2S/c1-25-17(12-6-8-15(26-2)9-7-12)22-24-19(25)28-11-16-21-23-18(27-16)13-4-3-5-14(20)10-13/h3-10H,11H2,1-2H3
InChIKeyDLAVPWKEQZNLKI-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.49
Rot. Bonds6

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

2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 67070465) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID67070465
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nnc(-c4cccc(Cl)c4)o3)n2C)cc1
InChIInChI=1S/C19H16ClN5O2S/c1-25-17(12-6-8-15(26-2)9-7-12)22-24-19(25)28-11-16-21-23-18(27-16)13-4-3-5-14(20)10-13/h3-10H,11H2,1-2H3
InChIKeyDLAVPWKEQZNLKI-UHFFFAOYSA-N
XLogP4.49
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
3-[5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 67070840
2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2961511
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 92645339
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 55306913
2-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 67070864
2-(2-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656440
2-(4-methoxyphenyl)-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33011957
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 27908126
5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46691044
2-(2-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2623215

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 67070465) is 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3nnc(-c4cccc(Cl)c4)o3)n2C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DLAVPWKEQZNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-25-17(12-6-8-15(26-2)9-7-12)22-24-19(25)28-11-16-21-23-18(27-16)13-4-3-5-14(20)10-13/h3-10H,11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 413.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 67070465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).