(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine

C16H25N3 — CID 126581420

IUPAC(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine
SMILESC=CC1=C(C)N/C(=C(\C)C2CC=CCCC2)NCN1
InChIInChI=1S/C16H25N3/c1-4-15-13(3)19-16(18-11-17-15)12(2)14-9-7-5-6-8-10-14/h4-5,7,14,17-19H,1,6,8-11H2,2-3H3/b16-12+
InChIKeyUUZXMHJIFNKIIP-FOWTUZBSSA-N
MW259.40 g/mol
LogP3.12
Rot. Bonds2

About (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine

(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine (PubChem CID 126581420) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine.

Molecular Properties

Compound Name(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine
PubChem CID126581420
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine
SMILESC=CC1=C(C)N/C(=C(\C)C2CC=CCCC2)NCN1
InChIInChI=1S/C16H25N3/c1-4-15-13(3)19-16(18-11-17-15)12(2)14-9-7-5-6-8-10-14/h4-5,7,14,17-19H,1,6,8-11H2,2-3H3/b16-12+
InChIKeyUUZXMHJIFNKIIP-FOWTUZBSSA-N
XLogP3.12
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine?
The IUPAC name of (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine (CID 126581420) is (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine.
What is the SMILES notation for (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine?
The canonical SMILES for (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine is C=CC1=C(C)N/C(=C(\C)C2CC=CCCC2)NCN1.
What is the InChIKey of (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine?
The InChIKey is UUZXMHJIFNKIIP-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H25N3/c1-4-15-13(3)19-16(18-11-17-15)12(2)14-9-7-5-6-8-10-14/h4-5,7,14,17-19H,1,6,8-11H2,2-3H3/b16-12+.
What are the key properties of (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine?
(4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine has a molecular weight of 259.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-cyclohept-3-en-1-ylethylidene)-7-ethenyl-6-methyl-1,2,3,5-tetrahydro-1,3,5-triazepine is sourced from PubChem (CID 126581420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).