2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C15H15ClN4OS — CID 71993061

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1nn(C)c(Cl)c1CSCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H15ClN4OS/c1-10-12(14(16)20(2)19-10)8-22-9-13-17-18-15(21-13)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyNGVHNWOOVQHZKW-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.87
Rot. Bonds5

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 71993061) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID71993061
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1nn(C)c(Cl)c1CSCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H15ClN4OS/c1-10-12(14(16)20(2)19-10)8-22-9-13-17-18-15(21-13)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyNGVHNWOOVQHZKW-UHFFFAOYSA-N
XLogP3.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 71993088
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
2-phenyl-5-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95978943
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
CID 43352231
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-[[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 86895371
4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 8980150
4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 110653646

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 71993061) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Cc1nn(C)c(Cl)c1CSCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NGVHNWOOVQHZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-10-12(14(16)20(2)19-10)8-22-9-13-17-18-15(21-13)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 334.83 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 71993061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).