2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile

C10H8Cl2N6 — CID 72714518

IUPAC2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile
SMILESN#CCN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C10H8Cl2N6/c11-6-3-7(12)5-8(4-6)18(2-1-13)10-15-9(14)16-17-10/h3-5H,2H2,(H3,14,15,16,17)
InChIKeyVZGPAPDOHXYBCV-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.36
Rot. Bonds3

About 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile

2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile (PubChem CID 72714518) has the molecular formula C10H8Cl2N6 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile
PubChem CID72714518
Molecular FormulaC10H8Cl2N6
Molecular Weight283.12 g/mol
Exact Mass282.02
IUPAC Name2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile
SMILESN#CCN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C10H8Cl2N6/c11-6-3-7(12)5-8(4-6)18(2-1-13)10-15-9(14)16-17-10/h3-5H,2H2,(H3,14,15,16,17)
InChIKeyVZGPAPDOHXYBCV-UHFFFAOYSA-N
XLogP2.36
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile?
The IUPAC name of 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile (CID 72714518) is 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile.
What is the SMILES notation for 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile?
The canonical SMILES for 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile is N#CCN(c1cc(Cl)cc(Cl)c1)c1n[nH]c(N)n1.
What is the InChIKey of 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile?
The InChIKey is VZGPAPDOHXYBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N6/c11-6-3-7(12)5-8(4-6)18(2-1-13)10-15-9(14)16-17-10/h3-5H,2H2,(H3,14,15,16,17).
What are the key properties of 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile?
2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile has a molecular weight of 283.12 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5-amino-1H-1,2,4-triazol-3-yl)-3,5-dichloroanilino)acetonitrile is sourced from PubChem (CID 72714518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).