3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline

C13H16ClN5S — CID 63747150

IUPAC3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
SMILESNc1cccc(Cl)c1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H16ClN5S/c14-11-6-3-7-12(15)10(11)8-20-13-16-17-18-19(13)9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,15H2
InChIKeyNBORKQMTRHRKMY-UHFFFAOYSA-N
MW309.83 g/mol
LogP3.32
Rot. Bonds4

About 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline

3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline (PubChem CID 63747150) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
PubChem CID63747150
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC Name3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
SMILESNc1cccc(Cl)c1CSc1nnnn1C1CCCC1
InChIInChI=1S/C13H16ClN5S/c14-11-6-3-7-12(15)10(11)8-20-13-16-17-18-19(13)9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,15H2
InChIKeyNBORKQMTRHRKMY-UHFFFAOYSA-N
XLogP3.32
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509451
5-chloro-6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62886003
1-(2-chlorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanol
CID 110897654
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
5-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1-cyclopentyltetrazole
CID 106270154
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-cyclopropylethanone
CID 63902701
5-(3-chlorophenyl)-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-1,3-oxazole
CID 37285698
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 43053428

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline (CID 63747150) is 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline is Nc1cccc(Cl)c1CSc1nnnn1C1CCCC1.
What is the InChIKey of 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline?
The InChIKey is NBORKQMTRHRKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c14-11-6-3-7-12(15)10(11)8-20-13-16-17-18-19(13)9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8,15H2.
What are the key properties of 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline?
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline has a molecular weight of 309.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 63747150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).