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

C12H14ClN5 — CID 61376821

IUPAC3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
SMILESCC(C1CC1)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN5/c1-7(8-2-3-8)18-12(15-16-17-18)10-5-4-9(14)6-11(10)13/h4-8H,2-3,14H2,1H3
InChIKeyLNGQNTMGRUBUKB-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.55
Rot. Bonds3

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

3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline (PubChem CID 61376821) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
PubChem CID61376821
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
SMILESCC(C1CC1)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN5/c1-7(8-2-3-8)18-12(15-16-17-18)10-5-4-9(14)6-11(10)13/h4-8H,2-3,14H2,1H3
InChIKeyLNGQNTMGRUBUKB-UHFFFAOYSA-N
XLogP2.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.55
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

3-[1-(1-cyclohexylethyl)tetrazol-5-yl]-4-methylaniline
CID 62406509
2,3-dichloro-5-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline
CID 61377975
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
CID 61351469
3,4-dichloro-5-[1-(1-cyclopropylpropan-2-yl)tetrazol-5-yl]aniline
CID 107199568
4-[1-(1-cyclopropylethyl)tetrazol-5-yl]-2-methylaniline
CID 61376822
5-[1-(1-cyclopentylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706366
5-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706416
3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
CID 65038854
3-[1-(1-cyclopentylethyl)tetrazol-5-yl]-4-fluoro-5-methylaniline
CID 103298181
3-chloro-4-[1-(3,5-dimethylcyclohexyl)tetrazol-5-yl]aniline
CID 64733486
4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
CID 104829713
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline (CID 61376821) is 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline is CC(C1CC1)n1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline?
The InChIKey is LNGQNTMGRUBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5/c1-7(8-2-3-8)18-12(15-16-17-18)10-5-4-9(14)6-11(10)13/h4-8H,2-3,14H2,1H3.
What are the key properties of 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline has a molecular weight of 263.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(1-cyclopropylethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61376821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).