1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine

C14H12Cl2N6O — CID 118590880

IUPAC1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(-c2c(Cl)cc(-n3nc(N)nc3N)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N6O/c1-23-11-3-2-7(6-19-11)12-9(15)4-8(5-10(12)16)22-14(18)20-13(17)21-22/h2-6H,1H3,(H4,17,18,20,21)
InChIKeySPOCKNKUBKNUIC-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.81
Rot. Bonds3

About 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine

1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 118590880) has the molecular formula C14H12Cl2N6O and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID118590880
Molecular FormulaC14H12Cl2N6O
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(-c2c(Cl)cc(-n3nc(N)nc3N)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N6O/c1-23-11-3-2-7(6-19-11)12-9(15)4-8(5-10(12)16)22-14(18)20-13(17)21-22/h2-6H,1H3,(H4,17,18,20,21)
InChIKeySPOCKNKUBKNUIC-UHFFFAOYSA-N
XLogP2.81
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 118590880) is 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine is COc1ccc(-c2c(Cl)cc(-n3nc(N)nc3N)cc2Cl)cn1.
What is the InChIKey of 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is SPOCKNKUBKNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N6O/c1-23-11-3-2-7(6-19-11)12-9(15)4-8(5-10(12)16)22-14(18)20-13(17)21-22/h2-6H,1H3,(H4,17,18,20,21).
What are the key properties of 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 351.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118590880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).