3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline

C11H12ClN5 — CID 113485922

IUPAC3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline
SMILESCC1(n2nnnc2-c2cc(N)cc(Cl)c2)CC1
InChIInChI=1S/C11H12ClN5/c1-11(2-3-11)17-10(14-15-16-17)7-4-8(12)6-9(13)5-7/h4-6H,2-3,13H2,1H3
InChIKeyKYKMSJQBOSVLNO-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.08
Rot. Bonds2

About 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline

3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline (PubChem CID 113485922) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline
PubChem CID113485922
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline
SMILESCC1(n2nnnc2-c2cc(N)cc(Cl)c2)CC1
InChIInChI=1S/C11H12ClN5/c1-11(2-3-11)17-10(14-15-16-17)7-4-8(12)6-9(13)5-7/h4-6H,2-3,13H2,1H3
InChIKeyKYKMSJQBOSVLNO-UHFFFAOYSA-N
XLogP2.08
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.08
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-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline (CID 113485922) is 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline is CC1(n2nnnc2-c2cc(N)cc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline?
The InChIKey is KYKMSJQBOSVLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-11(2-3-11)17-10(14-15-16-17)7-4-8(12)6-9(13)5-7/h4-6H,2-3,13H2,1H3.
What are the key properties of 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline?
3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline has a molecular weight of 249.70 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(1-methylcyclopropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 113485922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).