4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline

C12H13N7 — CID 79778936

IUPAC4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1ccc(N)c(-c2nnnn2-c2cnn(C)c2)c1
InChIInChI=1S/C12H13N7/c1-8-3-4-11(13)10(5-8)12-15-16-17-19(12)9-6-14-18(2)7-9/h3-7H,13H2,1-2H3
InChIKeyJLOCIUKBCSAWDK-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.95
Rot. Bonds2

About 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline

4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline (PubChem CID 79778936) has the molecular formula C12H13N7 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
PubChem CID79778936
Molecular FormulaC12H13N7
Molecular Weight255.29 g/mol
Exact Mass255.12
IUPAC Name4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
SMILESCc1ccc(N)c(-c2nnnn2-c2cnn(C)c2)c1
InChIInChI=1S/C12H13N7/c1-8-3-4-11(13)10(5-8)12-15-16-17-19(12)9-6-14-18(2)7-9/h3-7H,13H2,1-2H3
InChIKeyJLOCIUKBCSAWDK-UHFFFAOYSA-N
XLogP0.95
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The IUPAC name of 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline (CID 79778936) is 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline is Cc1ccc(N)c(-c2nnnn2-c2cnn(C)c2)c1.
What is the InChIKey of 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
The InChIKey is JLOCIUKBCSAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7/c1-8-3-4-11(13)10(5-8)12-15-16-17-19(12)9-6-14-18(2)7-9/h3-7H,13H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline?
4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline has a molecular weight of 255.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 79778936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).