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

C13H16N4S — CID 113349402

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cnc(CNC2CCSc3ccccc32)n1
InChIInChI=1S/C13H16N4S/c1-17-9-15-13(16-17)8-14-11-6-7-18-12-5-3-2-4-10(11)12/h2-5,9,11,14H,6-8H2,1H3
InChIKeyNPZJHMSMJYURGG-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.14
Rot. Bonds3

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

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 113349402) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID113349402
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cnc(CNC2CCSc3ccccc32)n1
InChIInChI=1S/C13H16N4S/c1-17-9-15-13(16-17)8-14-11-6-7-18-12-5-3-2-4-10(11)12/h2-5,9,11,14H,6-8H2,1H3
InChIKeyNPZJHMSMJYURGG-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63001794
N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104629142
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 47611302
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60777086
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66130924
4-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 51105075
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115591949
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylcyclohexan-1-amine
CID 103907068
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 113349402) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cnc(CNC2CCSc3ccccc32)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NPZJHMSMJYURGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-9-15-13(16-17)8-14-11-6-7-18-12-5-3-2-4-10(11)12/h2-5,9,11,14H,6-8H2,1H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 260.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 113349402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).