4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline

C11H14ClN5 — CID 61351469

IUPAC4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
SMILESCC(C)(C)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClN5/c1-11(2,3)17-10(14-15-16-17)8-5-4-7(13)6-9(8)12/h4-6H,13H2,1-3H3
InChIKeyPUNVYHMGGHZLOM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.33
Rot. Bonds1

About 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline

4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline (PubChem CID 61351469) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline.

Molecular Properties

Compound Name4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
PubChem CID61351469
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
SMILESCC(C)(C)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C11H14ClN5/c1-11(2,3)17-10(14-15-16-17)8-5-4-7(13)6-9(8)12/h4-6H,13H2,1-3H3
InChIKeyPUNVYHMGGHZLOM-UHFFFAOYSA-N
XLogP2.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.33
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 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline?
The IUPAC name of 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline (CID 61351469) is 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline.
What is the SMILES notation for 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline?
The canonical SMILES for 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline is CC(C)(C)n1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline?
The InChIKey is PUNVYHMGGHZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c1-11(2,3)17-10(14-15-16-17)8-5-4-7(13)6-9(8)12/h4-6H,13H2,1-3H3.
What are the key properties of 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline?
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline has a molecular weight of 251.72 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline is sourced from PubChem (CID 61351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).