2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione

C18H16Cl2N6OS — CID 90034148

IUPAC2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESCOc1ccc(CN2NNN=C2c2c[nH]n(-c3c(Cl)cccc3Cl)c2=S)cc1
InChIInChI=1S/C18H16Cl2N6OS/c1-27-12-7-5-11(6-8-12)10-25-17(22-23-24-25)13-9-21-26(18(13)28)16-14(19)3-2-4-15(16)20/h2-9,21,23-24H,10H2,1H3
InChIKeyZFPCLVLFBXLITG-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.04
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione

2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (PubChem CID 90034148) has the molecular formula C18H16Cl2N6OS and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
PubChem CID90034148
Molecular FormulaC18H16Cl2N6OS
Molecular Weight435.34 g/mol
Exact Mass434.05
IUPAC Name2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
SMILESCOc1ccc(CN2NNN=C2c2c[nH]n(-c3c(Cl)cccc3Cl)c2=S)cc1
InChIInChI=1S/C18H16Cl2N6OS/c1-27-12-7-5-11(6-8-12)10-25-17(22-23-24-25)13-9-21-26(18(13)28)16-14(19)3-2-4-15(16)20/h2-9,21,23-24H,10H2,1H3
InChIKeyZFPCLVLFBXLITG-UHFFFAOYSA-N
XLogP4.04
TPSA69.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90028483
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
5-[1-(4-ethylphenyl)-5-iodopyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90030538
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 90028861
4-chloro-5-[2-(4-methoxyphenyl)ethyl]-6H-phenanthridine
CID 174930566
1-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)methyl]-8H-1,6-naphthyridine-2,5,7-trione
CID 11690802
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
1-(2-bromo-6-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 114268991

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The IUPAC name of 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione (CID 90034148) is 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The canonical SMILES for 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is COc1ccc(CN2NNN=C2c2c[nH]n(-c3c(Cl)cccc3Cl)c2=S)cc1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
The InChIKey is ZFPCLVLFBXLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6OS/c1-27-12-7-5-11(6-8-12)10-25-17(22-23-24-25)13-9-21-26(18(13)28)16-14(19)3-2-4-15(16)20/h2-9,21,23-24H,10H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione?
2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione has a molecular weight of 435.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione is sourced from PubChem (CID 90034148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).