(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine

C13H17ClFN5 — CID 97333681

IUPAC(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine
SMILESCCCn1nnnc1CN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN5/c1-3-6-20-13(17-18-19-20)8-16-9(2)10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3/t9-/m0/s1
InChIKeyQDFQTUNYOZNDDP-VIFPVBQESA-N
MW297.77 g/mol
LogP2.73
Rot. Bonds6

About (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine

(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine (PubChem CID 97333681) has the molecular formula C13H17ClFN5 and a molecular weight of 297.77 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine
PubChem CID97333681
Molecular FormulaC13H17ClFN5
Molecular Weight297.77 g/mol
Exact Mass297.12
IUPAC Name(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine
SMILESCCCn1nnnc1CN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN5/c1-3-6-20-13(17-18-19-20)8-16-9(2)10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3/t9-/m0/s1
InChIKeyQDFQTUNYOZNDDP-VIFPVBQESA-N
XLogP2.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chlorophenyl)methyl]-1-propyltetrazol-5-amine
CID 4727782
5-(3-chlorophenyl)-1-propyl-1H-1,2,3,4-tetraazole
CID 1490175
N-(2-chloro-6-fluorobenzyl)-N-(1-propyl-1H-tetraazol-5-yl)amine
CID 2964093
N-(3-chlorobenzyl)-1-methyl-1H-tetrazol-5-amine
CID 834594
N-(3-chlorobenzyl)-1-ethyl-1H-tetrazol-5-amine
CID 834583
5-(3-chlorophenyl)-1-isopropyl-1H-1,2,3,4-tetraazole
CID 1490173
1-[(1-Benzyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193474
1-{(4-Chloro-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 6603073
(3R)-1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-3-methylpiperazine
CID 49865112
1-[(1-Butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 53300958
US11845767, Example 291
CID 170795390
US11845767, Example 292
CID 170795391

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine (CID 97333681) is (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine is CCCn1nnnc1CN[C@@H](C)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine?
The InChIKey is QDFQTUNYOZNDDP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFN5/c1-3-6-20-13(17-18-19-20)8-16-9(2)10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine?
(1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine has a molecular weight of 297.77 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-fluorophenyl)-N-[(1-propyltetrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 97333681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).