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

C14H18N6S — CID 90028861

IUPAC2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESCc1ccccc1-n1[nH]cc(C2=NNNN2C(C)C)c1=S
InChIInChI=1S/C14H18N6S/c1-9(2)19-13(16-17-18-19)11-8-15-20(14(11)21)12-7-5-4-6-10(12)3/h4-9,15,17-18H,1-3H3
InChIKeyZALKLBIBTBABCS-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.24
Rot. Bonds3

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

2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (PubChem CID 90028861) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
PubChem CID90028861
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESCc1ccccc1-n1[nH]cc(C2=NNNN2C(C)C)c1=S
InChIInChI=1S/C14H18N6S/c1-9(2)19-13(16-17-18-19)11-8-15-20(14(11)21)12-7-5-4-6-10(12)3/h4-9,15,17-18H,1-3H3
InChIKeyZALKLBIBTBABCS-UHFFFAOYSA-N
XLogP2.24
TPSA60.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The IUPAC name of 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (CID 90028861) is 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is Cc1ccccc1-n1[nH]cc(C2=NNNN2C(C)C)c1=S.
What is the InChIKey of 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The InChIKey is ZALKLBIBTBABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-9(2)19-13(16-17-18-19)11-8-15-20(14(11)21)12-7-5-4-6-10(12)3/h4-9,15,17-18H,1-3H3.
What are the key properties of 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione has a molecular weight of 302.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is sourced from PubChem (CID 90028861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).