2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine

C16H13ClN4O2S — CID 141342613

IUPAC2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine
SMILESC=Cc1nnc(-c2ccc(S(C)(=O)=O)cn2)n1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c1-3-15-19-20-16(21(15)14-7-5-4-6-12(14)17)13-9-8-11(10-18-13)24(2,22)23/h3-10H,1H2,2H3
InChIKeyPZXNVVMPOJCTBU-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine

2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine (PubChem CID 141342613) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine
PubChem CID141342613
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine
SMILESC=Cc1nnc(-c2ccc(S(C)(=O)=O)cn2)n1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c1-3-15-19-20-16(21(15)14-7-5-4-6-12(14)17)13-9-8-11(10-18-13)24(2,22)23/h3-10H,1H2,2H3
InChIKeyPZXNVVMPOJCTBU-UHFFFAOYSA-N
XLogP3.03
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazole
CID 57377649
4-[5-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 67960135
3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride
CID 123975611
4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3-oxazol-2-yl]benzonitrile
CID 142613960
2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine
CID 141342601
4-[5-[3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]propa-1,2-dienyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 57377545
(E)-3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoic acid
CID 67960322
(E)-3-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-1,2,4-triazol-3-yl]prop-2-enoic acid
CID 67968000
2-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
CID 57378503
N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
CID 67960384
4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 57378742
2-[(E)-2-[4-(2-chlorophenyl)-5-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-5-(2-methoxy-4-pyridinyl)-1,3,4-oxadiazole
CID 57378507

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine (CID 141342613) is 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine is C=Cc1nnc(-c2ccc(S(C)(=O)=O)cn2)n1-c1ccccc1Cl.
What is the InChIKey of 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine?
The InChIKey is PZXNVVMPOJCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c1-3-15-19-20-16(21(15)14-7-5-4-6-12(14)17)13-9-8-11(10-18-13)24(2,22)23/h3-10H,1H2,2H3.
What are the key properties of 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine?
2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine has a molecular weight of 360.83 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-5-ethenyl-1,2,4-triazol-3-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 141342613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).