5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline

C11H12ClN5 — CID 61351853

IUPAC5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline
SMILESNc1cc(Cl)ccc1-c1nnnn1CC1CC1
InChIInChI=1S/C11H12ClN5/c12-8-3-4-9(10(13)5-8)11-14-15-16-17(11)6-7-1-2-7/h3-5,7H,1-2,6,13H2
InChIKeyMXCNZMIESRXOHQ-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.99
Rot. Bonds3

About 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline

5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline (PubChem CID 61351853) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline
PubChem CID61351853
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline
SMILESNc1cc(Cl)ccc1-c1nnnn1CC1CC1
InChIInChI=1S/C11H12ClN5/c12-8-3-4-9(10(13)5-8)11-14-15-16-17(11)6-7-1-2-7/h3-5,7H,1-2,6,13H2
InChIKeyMXCNZMIESRXOHQ-UHFFFAOYSA-N
XLogP1.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.99
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 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline (CID 61351853) is 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline is Nc1cc(Cl)ccc1-c1nnnn1CC1CC1.
What is the InChIKey of 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline?
The InChIKey is MXCNZMIESRXOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c12-8-3-4-9(10(13)5-8)11-14-15-16-17(11)6-7-1-2-7/h3-5,7H,1-2,6,13H2.
What are the key properties of 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline?
5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline has a molecular weight of 249.70 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(cyclopropylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).