(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine

C12H14Cl2N4O — CID 58499776

IUPAC(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(Oc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)N
InChIInChI=1S/C12H14Cl2N4O/c1-3-18-11(7(2)15)16-17-12(18)19-8-4-5-9(13)10(14)6-8/h4-7H,3,15H2,1-2H3/t7-/m1/s1
InChIKeyKXCYMWMPVFPNKV-SSDOTTSWSA-N
MW301.18 g/mol
LogP3.42
Rot. Bonds4

About (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine

(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 58499776) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID58499776
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(Oc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)N
InChIInChI=1S/C12H14Cl2N4O/c1-3-18-11(7(2)15)16-17-12(18)19-8-4-5-9(13)10(14)6-8/h4-7H,3,15H2,1-2H3/t7-/m1/s1
InChIKeyKXCYMWMPVFPNKV-SSDOTTSWSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine (CID 58499776) is (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine is CCn1c(Oc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)N.
What is the InChIKey of (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is KXCYMWMPVFPNKV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-3-18-11(7(2)15)16-17-12(18)19-8-4-5-9(13)10(14)6-8/h4-7H,3,15H2,1-2H3/t7-/m1/s1.
What are the key properties of (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine?
(1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 301.18 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(3,4-dichlorophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 58499776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).