3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline

C14H12ClN5 — CID 63747473

IUPAC3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
SMILESNc1cccc(Cl)c1Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C14H12ClN5/c15-12-7-4-8-13(16)11(12)9-20-18-14(17-19-20)10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyXAJMBNXVYGWBQY-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.62
Rot. Bonds3

About 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline

3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline (PubChem CID 63747473) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
PubChem CID63747473
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline
SMILESNc1cccc(Cl)c1Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C14H12ClN5/c15-12-7-4-8-13(16)11(12)9-20-18-14(17-19-20)10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyXAJMBNXVYGWBQY-UHFFFAOYSA-N
XLogP2.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
2-[(2-chloro-6-fluorophenyl)methyl]-5-(2-chlorophenyl)tetrazole
CID 4809389
5-(4-butoxyphenyl)-2-[(2,6-dichlorophenyl)methyl]tetrazole
CID 3166741
2-benzyl-5-(2-chlorophenyl)tetrazole
CID 4809386
(2-chloro-6-fluorophenyl)methyl-methyl-[(5-phenyltetrazol-2-yl)methyl]azanium
CID 9117967
2-chloro-5-[(5-phenyltetrazol-2-yl)methyl]pyrazine
CID 103054482
5-[(5-phenyltetrazol-2-yl)methyl]thiophen-2-amine
CID 124530595
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962
3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053622
[3-methyl-5-[(5-phenyltetrazol-2-yl)methyl]furan-2-yl]methanamine
CID 62449218
1-phenyl-2-(5-phenyltetrazol-2-yl)ethanamine
CID 63771728
3-bromo-5-[(5-phenyltetrazol-2-yl)methyl]aniline
CID 103350064

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline (CID 63747473) is 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline is Nc1cccc(Cl)c1Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline?
The InChIKey is XAJMBNXVYGWBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-12-7-4-8-13(16)11(12)9-20-18-14(17-19-20)10-5-2-1-3-6-10/h1-8H,9,16H2.
What are the key properties of 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline?
3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline has a molecular weight of 285.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-phenyltetrazol-2-yl)methyl]aniline is sourced from PubChem (CID 63747473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).