N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

C14H18N4S — CID 103777655

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCn1cnnc1CNC1CSCc2ccccc21
InChIInChI=1S/C14H18N4S/c1-2-18-10-16-17-14(18)7-15-13-9-19-8-11-5-3-4-6-12(11)13/h3-6,10,13,15H,2,7-9H2,1H3
InChIKeyYHVORTRPKKNMGB-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.38
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 103777655) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID103777655
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCn1cnnc1CNC1CSCc2ccccc21
InChIInChI=1S/C14H18N4S/c1-2-18-10-16-17-14(18)7-15-13-9-19-8-11-5-3-4-6-12(11)13/h3-6,10,13,15H,2,7-9H2,1H3
InChIKeyYHVORTRPKKNMGB-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 103777655) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is CCn1cnnc1CNC1CSCc2ccccc21.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is YHVORTRPKKNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-18-10-16-17-14(18)7-15-13-9-19-8-11-5-3-4-6-12(11)13/h3-6,10,13,15H,2,7-9H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 274.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 103777655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).