3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline

C11H13Cl2N5 — CID 78822521

IUPAC3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2N5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3
InChIKeyFAXXKRPUWHEPFP-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.00
Rot. Bonds5

About 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline

3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline (PubChem CID 78822521) has the molecular formula C11H13Cl2N5 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline
PubChem CID78822521
Molecular FormulaC11H13Cl2N5
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H13Cl2N5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3
InChIKeyFAXXKRPUWHEPFP-UHFFFAOYSA-N
XLogP3.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline (CID 78822521) is 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline is CCCn1nnnc1CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The InChIKey is FAXXKRPUWHEPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5/c1-2-3-18-11(15-16-17-18)7-14-10-5-8(12)4-9(13)6-10/h4-6,14H,2-3,7H2,1H3.
What are the key properties of 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline?
3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline has a molecular weight of 286.17 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 78822521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).