6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine

C13H14Cl2N4O — CID 64548316

IUPAC6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
SMILESClc1cc(Cl)c2c(c1)C(NCCc1ncn[nH]1)CCO2
InChIInChI=1S/C13H14Cl2N4O/c14-8-5-9-11(2-4-20-13(9)10(15)6-8)16-3-1-12-17-7-18-19-12/h5-7,11,16H,1-4H2,(H,17,18,19)
InChIKeyUGONBJSHSQYIJV-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.77
Rot. Bonds4

About 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine

6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64548316) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID64548316
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
SMILESClc1cc(Cl)c2c(c1)C(NCCc1ncn[nH]1)CCO2
InChIInChI=1S/C13H14Cl2N4O/c14-8-5-9-11(2-4-20-13(9)10(15)6-8)16-3-1-12-17-7-18-19-12/h5-7,11,16H,1-4H2,(H,17,18,19)
InChIKeyUGONBJSHSQYIJV-UHFFFAOYSA-N
XLogP2.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)ethane-1,2-diamine
CID 60888947
6,8-dichloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 106395863
6,8-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 65230413
6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 54897442
6,8-dichloro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 62846074
6,8-dichloro-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769607
4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
CID 60782781
6,8-dichloro-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769334
6,8-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61016507
6,8-dichloro-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106895378
N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
CID 130447977
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546953

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine (CID 64548316) is 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine is Clc1cc(Cl)c2c(c1)C(NCCc1ncn[nH]1)CCO2.
What is the InChIKey of 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is UGONBJSHSQYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c14-8-5-9-11(2-4-20-13(9)10(15)6-8)16-3-1-12-17-7-18-19-12/h5-7,11,16H,1-4H2,(H,17,18,19).
What are the key properties of 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 313.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64548316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).