4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione

C12H14N6S — CID 90028976

IUPAC4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione
SMILESCn1[nH]cc(C2=NNNN2Cc2ccccc2)c1=S
InChIInChI=1S/C12H14N6S/c1-17-12(19)10(7-13-17)11-14-15-16-18(11)8-9-5-3-2-4-6-9/h2-7,13,15-16H,8H2,1H3
InChIKeyUDEWWSZTBVBPKL-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.27
Rot. Bonds3

About 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione

4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione (PubChem CID 90028976) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione
PubChem CID90028976
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione
SMILESCn1[nH]cc(C2=NNNN2Cc2ccccc2)c1=S
InChIInChI=1S/C12H14N6S/c1-17-12(19)10(7-13-17)11-14-15-16-18(11)8-9-5-3-2-4-6-9/h2-7,13,15-16H,8H2,1H3
InChIKeyUDEWWSZTBVBPKL-UHFFFAOYSA-N
XLogP1.27
TPSA60.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 154385627
2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 154056827
1-benzyl-5-(5-benzylsulfanyl-1-ethylpyrazol-4-yl)-2,3-dihydrotetrazole
CID 90030008
1-benzyl-5-[5-chloro-1-(4-ethylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 154466289
1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 90034157
2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 90028861
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
CID 90028648
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
3-hydroxy-1-(2-phenylethyl)pyridine-2-thione
CID 46196638
(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
CID 170900554

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione?
The IUPAC name of 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione (CID 90028976) is 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione.
What is the SMILES notation for 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione?
The canonical SMILES for 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione is Cn1[nH]cc(C2=NNNN2Cc2ccccc2)c1=S.
What is the InChIKey of 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione?
The InChIKey is UDEWWSZTBVBPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c1-17-12(19)10(7-13-17)11-14-15-16-18(11)8-9-5-3-2-4-6-9/h2-7,13,15-16H,8H2,1H3.
What are the key properties of 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione?
4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione has a molecular weight of 274.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione is sourced from PubChem (CID 90028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).