(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine

C20H23N5 — CID 143995021

IUPAC(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NCC1=CCn2nc(C3=CC=C(C)CC=C3)nc2N1
InChIInChI=1S/C20H23N5/c1-4-7-17(5-2)21-14-18-12-13-25-20(22-18)23-19(24-25)16-9-6-8-15(3)10-11-16/h4-7,9-12,21H,1-2,8,13-14H2,3H3,(H,22,23,24)/b17-7+
InChIKeyOSONSJQDRLPCRH-REZTVBANSA-N
MW333.44 g/mol
LogP3.72
Rot. Bonds6

About (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine

(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine (PubChem CID 143995021) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine
PubChem CID143995021
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NCC1=CCn2nc(C3=CC=C(C)CC=C3)nc2N1
InChIInChI=1S/C20H23N5/c1-4-7-17(5-2)21-14-18-12-13-25-20(22-18)23-19(24-25)16-9-6-8-15(3)10-11-16/h4-7,9-12,21H,1-2,8,13-14H2,3H3,(H,22,23,24)/b17-7+
InChIKeyOSONSJQDRLPCRH-REZTVBANSA-N
XLogP3.72
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclohexa-1,3-dien-1-yl-N,2-diethyl-1,2,4-triazol-3-amine
CID 67679893
(E)-N,3-dimethyl-4-methylimino-4-(2-methyl-7H-[1,2,4]triazolo[1,5-a]azepin-8-yl)but-2-en-2-amine
CID 134567652
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227
5-(2,5-Dimethyl-1,2,4-triazol-3-yl)-3-ethyl-6-methyl-1,2-dihydropyridine
CID 141127060
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
CID 143344509
(Z)-2-N-(5-cyclohepta-1,4,6-trien-1-yl-2-methyl-1,2,4-triazol-3-yl)-1-N-ethylbut-2-ene-1,2-diamine;ethane;formaldehyde
CID 143995154
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 143344510
(Z)-2-N-(5-cyclohepta-1,4,6-trien-1-yl-2-methyl-1,2,4-triazol-3-yl)-1-N-ethylbut-2-ene-1,2-diamine
CID 143995155

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine (CID 143995021) is (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine is C=C/C=C(\C=C)NCC1=CCn2nc(C3=CC=C(C)CC=C3)nc2N1.
What is the InChIKey of (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine?
The InChIKey is OSONSJQDRLPCRH-REZTVBANSA-N. The full InChI is InChI=1S/C20H23N5/c1-4-7-17(5-2)21-14-18-12-13-25-20(22-18)23-19(24-25)16-9-6-8-15(3)10-11-16/h4-7,9-12,21H,1-2,8,13-14H2,3H3,(H,22,23,24)/b17-7+.
What are the key properties of (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine?
(3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine has a molecular weight of 333.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[[2-(4-methylcyclohepta-1,3,6-trien-1-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143995021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).