6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C10H10ClN5 — CID 171384678

IUPAC6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(Cc2ccc(Cl)cc2)c(N)n1
InChIInChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16)
InChIKeyZFCFIWRCSBINTL-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.28
Rot. Bonds2

About 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine

6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 171384678) has the molecular formula C10H10ClN5 and a molecular weight of 235.68 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID171384678
Molecular FormulaC10H10ClN5
Molecular Weight235.68 g/mol
Exact Mass235.06
IUPAC Name6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(Cc2ccc(Cl)cc2)c(N)n1
InChIInChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16)
InChIKeyZFCFIWRCSBINTL-UHFFFAOYSA-N
XLogP1.28
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 171384678) is 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ZFCFIWRCSBINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16).
What are the key properties of 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 235.68 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 171384678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).