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

C13H18ClN5 — CID 82787385

IUPAC2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
SMILESCCC(C)C(C)n1nnnc1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H18ClN5/c1-4-8(2)9(3)19-13(16-17-18-19)10-5-6-12(15)11(14)7-10/h5-9H,4,15H2,1-3H3
InChIKeyLQGCVDUODYQRHL-UHFFFAOYSA-N
MW279.78 g/mol
LogP3.18
Rot. Bonds4

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

2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline (PubChem CID 82787385) has the molecular formula C13H18ClN5 and a molecular weight of 279.78 g/mol. Its IUPAC name is 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
PubChem CID82787385
Molecular FormulaC13H18ClN5
Molecular Weight279.78 g/mol
Exact Mass279.13
IUPAC Name2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
SMILESCCC(C)C(C)n1nnnc1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H18ClN5/c1-4-8(2)9(3)19-13(16-17-18-19)10-5-6-12(15)11(14)7-10/h5-9H,4,15H2,1-3H3
InChIKeyLQGCVDUODYQRHL-UHFFFAOYSA-N
XLogP3.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.78
LogP ≤ 53.18
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 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline (CID 82787385) is 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline is CCC(C)C(C)n1nnnc1-c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is LQGCVDUODYQRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-4-8(2)9(3)19-13(16-17-18-19)10-5-6-12(15)11(14)7-10/h5-9H,4,15H2,1-3H3.
What are the key properties of 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline?
2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 279.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82787385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).