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

C14H19N5S — CID 43509449

IUPAC3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C14H19N5S/c1-10-11(5-4-8-13(10)15)9-20-14-16-17-18-19(14)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9,15H2,1H3
InChIKeyMPVSIZUHNXPARZ-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.97
Rot. Bonds4

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

3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline (PubChem CID 43509449) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
PubChem CID43509449
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CSc1nnnn1C1CCCC1
InChIInChI=1S/C14H19N5S/c1-10-11(5-4-8-13(10)15)9-20-14-16-17-18-19(14)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9,15H2,1H3
InChIKeyMPVSIZUHNXPARZ-UHFFFAOYSA-N
XLogP2.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.97
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-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509451
3-chloro-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]aniline
CID 63747150
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62468379
3-(1-cycloheptyltetrazol-5-yl)-2-methylaniline
CID 61354468
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 51258532
1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
2-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 17458002

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline (CID 43509449) is 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline is Cc1c(N)cccc1CSc1nnnn1C1CCCC1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
The InChIKey is MPVSIZUHNXPARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-10-11(5-4-8-13(10)15)9-20-14-16-17-18-19(14)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9,15H2,1H3.
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline?
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline has a molecular weight of 289.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline is sourced from PubChem (CID 43509449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).