5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine

C17H19ClN4S — CID 20842152

IUPAC5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine
SMILESC/C=C/C(/C=C/Cc1nc(N)nnc1C)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4S/c1-3-5-14(23-15-10-8-13(18)9-11-15)6-4-7-16-12(2)21-22-17(19)20-16/h3-6,8-11,14H,7H2,1-2H3,(H2,19,20,22)/b5-3+,6-4+
InChIKeySFQFRLTYNFRTDZ-GGWOSOGESA-N
MW346.89 g/mol
LogP4.25
Rot. Bonds6

About 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine

5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine (PubChem CID 20842152) has the molecular formula C17H19ClN4S and a molecular weight of 346.89 g/mol. Its IUPAC name is 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine
PubChem CID20842152
Molecular FormulaC17H19ClN4S
Molecular Weight346.89 g/mol
Exact Mass346.10
IUPAC Name5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine
SMILESC/C=C/C(/C=C/Cc1nc(N)nnc1C)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4S/c1-3-5-14(23-15-10-8-13(18)9-11-15)6-4-7-16-12(2)21-22-17(19)20-16/h3-6,8-11,14H,7H2,1-2H3,(H2,19,20,22)/b5-3+,6-4+
InChIKeySFQFRLTYNFRTDZ-GGWOSOGESA-N
XLogP4.25
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine (CID 20842152) is 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine is C/C=C/C(/C=C/Cc1nc(N)nnc1C)Sc1ccc(Cl)cc1.
What is the InChIKey of 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine?
The InChIKey is SFQFRLTYNFRTDZ-GGWOSOGESA-N. The full InChI is InChI=1S/C17H19ClN4S/c1-3-5-14(23-15-10-8-13(18)9-11-15)6-4-7-16-12(2)21-22-17(19)20-16/h3-6,8-11,14H,7H2,1-2H3,(H2,19,20,22)/b5-3+,6-4+.
What are the key properties of 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine?
5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine has a molecular weight of 346.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,5E)-4-(4-chlorophenyl)sulfanylhepta-2,5-dienyl]-6-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 20842152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).