6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C13H15FN4S — CID 62756676

IUPAC6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCSc3ccc(F)cc32)nn1
InChIInChI=1S/C13H15FN4S/c1-18-8-10(16-17-18)7-15-12-4-5-19-13-3-2-9(14)6-11(12)13/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyVMSVEDOHEFPTRJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.28
Rot. Bonds3

About 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62756676) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62756676
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCSc3ccc(F)cc32)nn1
InChIInChI=1S/C13H15FN4S/c1-18-8-10(16-17-18)7-15-12-4-5-19-13-3-2-9(14)6-11(12)13/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyVMSVEDOHEFPTRJ-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 62756676) is 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cc(CNC2CCSc3ccc(F)cc32)nn1.
What is the InChIKey of 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VMSVEDOHEFPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-18-8-10(16-17-18)7-15-12-4-5-19-13-3-2-9(14)6-11(12)13/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 278.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62756676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).