(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine

C14H18ClN5S — CID 78938021

IUPAC(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClN5S/c1-9(16)10-6-7-13(12(15)8-10)21-14-17-18-19-20(14)11-4-2-3-5-11/h6-9,11H,2-5,16H2,1H3/t9-/m0/s1
InChIKeyGMMAJDRLBJLBOA-VIFPVBQESA-N
MW323.85 g/mol
LogP3.61
Rot. Bonds4

About (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine

(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine (PubChem CID 78938021) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine
PubChem CID78938021
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClN5S/c1-9(16)10-6-7-13(12(15)8-10)21-14-17-18-19-20(14)11-4-2-3-5-11/h6-9,11H,2-5,16H2,1H3/t9-/m0/s1
InChIKeyGMMAJDRLBJLBOA-VIFPVBQESA-N
XLogP3.61
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 29276029
(1R)-1-[3-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 78938534
3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzaldehyde
CID 81160572
(1S)-1-[4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-fluorophenyl]ethanol
CID 78951727
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
1-[2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorophenyl]ethanol
CID 63814144
2-chloro-6-(1-cyclopentyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 62496544
6-(1-cyclopentyltetrazol-5-yl)sulfanylpyrimidin-4-amine
CID 80882455
5-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-methylaniline
CID 55132300
2-chloro-4-(1-cyclooctyltetrazol-5-yl)aniline
CID 82779718

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine (CID 78938021) is (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine is C[C@H](N)c1ccc(Sc2nnnn2C2CCCC2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine?
The InChIKey is GMMAJDRLBJLBOA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-9(16)10-6-7-13(12(15)8-10)21-14-17-18-19-20(14)11-4-2-3-5-11/h6-9,11H,2-5,16H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine?
(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine has a molecular weight of 323.85 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 78938021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).