3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline

C15H14ClN5 — CID 63663645

IUPAC3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline
SMILESCc1ccc(Cn2nnnc2-c2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-10-5-7-11(8-6-10)9-21-15(18-19-20-21)14-12(16)3-2-4-13(14)17/h2-8H,9,17H2,1H3
InChIKeyDYSKPGPPXHDTPH-UHFFFAOYSA-N
MW299.77 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline

3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline (PubChem CID 63663645) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline
PubChem CID63663645
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline
SMILESCc1ccc(Cn2nnnc2-c2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-10-5-7-11(8-6-10)9-21-15(18-19-20-21)14-12(16)3-2-4-13(14)17/h2-8H,9,17H2,1H3
InChIKeyDYSKPGPPXHDTPH-UHFFFAOYSA-N
XLogP2.93
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline (CID 63663645) is 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline is Cc1ccc(Cn2nnnc2-c2c(N)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is DYSKPGPPXHDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-10-5-7-11(8-6-10)9-21-15(18-19-20-21)14-12(16)3-2-4-13(14)17/h2-8H,9,17H2,1H3.
What are the key properties of 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline?
3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 299.77 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 63663645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).