4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione

C22H14ClN5S — CID 10501998

IUPAC4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H14ClN5S/c23-17-10-4-5-11-18(17)28-21(26-27-22(28)29)16-13-15-9-6-12-24-20(15)25-19(16)14-7-2-1-3-8-14/h1-13H,(H,27,29)
InChIKeyMQXQYIVKPLQDDJ-UHFFFAOYSA-N
MW415.91 g/mol
LogP5.86
Rot. Bonds3

About 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione

4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 10501998) has the molecular formula C22H14ClN5S and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID10501998
Molecular FormulaC22H14ClN5S
Molecular Weight415.91 g/mol
Exact Mass415.07
IUPAC Name4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H14ClN5S/c23-17-10-4-5-11-18(17)28-21(26-27-22(28)29)16-13-15-9-6-12-24-20(15)25-19(16)14-7-2-1-3-8-14/h1-13H,(H,27,29)
InChIKeyMQXQYIVKPLQDDJ-UHFFFAOYSA-N
XLogP5.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.91
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 11798183
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2036733
3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 68750670
2-phenyl-3-[3-(2-phenylpyrazino[2,3-b]pyrazin-3-yl)naphthalen-2-yl]pyrazino[2,3-b]pyrazine
CID 20606864
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107645297
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107636687
1-(2-phenyl-1,8-naphthyridin-3-yl)ethanamine
CID 67984591

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione (CID 10501998) is 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MQXQYIVKPLQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5S/c23-17-10-4-5-11-18(17)28-21(26-27-22(28)29)16-13-15-9-6-12-24-20(15)25-19(16)14-7-2-1-3-8-14/h1-13H,(H,27,29).
What are the key properties of 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 415.91 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10501998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).