2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline

C11H10F3N5OS — CID 63594401

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H10F3N5OS/c12-6-3-7(15)9(4-8(6)20-10(13)14)21-11-16-17-18-19(11)5-1-2-5/h3-5,10H,1-2,15H2
InChIKeyHXMURKHMIWTARN-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.48
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline (PubChem CID 63594401) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline
PubChem CID63594401
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H10F3N5OS/c12-6-3-7(15)9(4-8(6)20-10(13)14)21-11-16-17-18-19(11)5-1-2-5/h3-5,10H,1-2,15H2
InChIKeyHXMURKHMIWTARN-UHFFFAOYSA-N
XLogP2.48
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 55216855
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline
CID 55217625
4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 55217833
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanyl-4-propoxyaniline
CID 63592139
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanyl-4-propan-2-yloxyaniline
CID 63592140
4-Ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 63592192
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 63592193
4-Ethoxy-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594146
4-(Difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594236
4-(Difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 63594399
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline
CID 63594400
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63594402

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline (CID 63594401) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)c(OC(F)F)cc1Sc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is HXMURKHMIWTARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c12-6-3-7(15)9(4-8(6)20-10(13)14)21-11-16-17-18-19(11)5-1-2-5/h3-5,10H,1-2,15H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 317.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 63594401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).