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

C18H18N6S — CID 154385627

IUPAC2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESS=c1c(C2=NNNN2Cc2ccccc2)c[nH]n1Cc1ccccc1
InChIInChI=1S/C18H18N6S/c25-18-16(11-19-24(18)13-15-9-5-2-6-10-15)17-20-21-22-23(17)12-14-7-3-1-4-8-14/h1-11,19,21-22H,12-13H2
InChIKeyBCQBNLNABBEPIE-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.78
Rot. Bonds5

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

2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (PubChem CID 154385627) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
PubChem CID154385627
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESS=c1c(C2=NNNN2Cc2ccccc2)c[nH]n1Cc1ccccc1
InChIInChI=1S/C18H18N6S/c25-18-16(11-19-24(18)13-15-9-5-2-6-10-15)17-20-21-22-23(17)12-14-7-3-1-4-8-14/h1-11,19,21-22H,12-13H2
InChIKeyBCQBNLNABBEPIE-UHFFFAOYSA-N
XLogP2.78
TPSA60.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.78
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

4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione
CID 90028976
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-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 154056827
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 90028861
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
CID 90028648
1-[(4-bromophenyl)methyl]-5-[1-(3-bromophenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 90021086
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 62409456

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The IUPAC name of 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (CID 154385627) is 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is S=c1c(C2=NNNN2Cc2ccccc2)c[nH]n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The InChIKey is BCQBNLNABBEPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c25-18-16(11-19-24(18)13-15-9-5-2-6-10-15)17-20-21-22-23(17)12-14-7-3-1-4-8-14/h1-11,19,21-22H,12-13H2.
What are the key properties of 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione has a molecular weight of 350.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is sourced from PubChem (CID 154385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).