4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C10H12ClN7 — CID 106195902

IUPAC4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC/C=C/CCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H12ClN7/c1-2-3-4-5-13-9-15-8(11)16-10(17-9)18-7-12-6-14-18/h2-3,6-7H,4-5H2,1H3,(H,13,15,16,17)/b3-2+
InChIKeyFXCXNHANOBRGCL-NSCUHMNNSA-N
MW265.71 g/mol
LogP1.48
Rot. Bonds5

About 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 106195902) has the molecular formula C10H12ClN7 and a molecular weight of 265.71 g/mol. Its IUPAC name is 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID106195902
Molecular FormulaC10H12ClN7
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC/C=C/CCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H12ClN7/c1-2-3-4-5-13-9-15-8(11)16-10(17-9)18-7-12-6-14-18/h2-3,6-7H,4-5H2,1H3,(H,13,15,16,17)/b3-2+
InChIKeyFXCXNHANOBRGCL-NSCUHMNNSA-N
XLogP1.48
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 106195902) is 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is C/C=C/CCNc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is FXCXNHANOBRGCL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12ClN7/c1-2-3-4-5-13-9-15-8(11)16-10(17-9)18-7-12-6-14-18/h2-3,6-7H,4-5H2,1H3,(H,13,15,16,17)/b3-2+.
What are the key properties of 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 265.71 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 106195902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).