2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline

C11H12FN5S — CID 43382263

IUPAC2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C11H12FN5S/c12-8-1-4-10(13)7(5-8)6-18-11-14-15-16-17(11)9-2-3-9/h1,4-5,9H,2-3,6,13H2
InChIKeyRRYYJMNTXWNBKF-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.02
Rot. Bonds4

About 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline (PubChem CID 43382263) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
PubChem CID43382263
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C11H12FN5S/c12-8-1-4-10(13)7(5-8)6-18-11-14-15-16-17(11)9-2-3-9/h1,4-5,9H,2-3,6,13H2
InChIKeyRRYYJMNTXWNBKF-UHFFFAOYSA-N
XLogP2.02
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.02
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
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62468379
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509449
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524669
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 62464170
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79700234

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline (CID 43382263) is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline is Nc1ccc(F)cc1CSc1nnnn1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline?
The InChIKey is RRYYJMNTXWNBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c12-8-1-4-10(13)7(5-8)6-18-11-14-15-16-17(11)9-2-3-9/h1,4-5,9H,2-3,6,13H2.
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline?
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline has a molecular weight of 265.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline is sourced from PubChem (CID 43382263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).