3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole

C19H28N4O — CID 143046880

IUPAC3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
SMILESC/C=C\C(=C/C)C1(c2nnc(C3CCC(CN=O)CC3)n2C)CC1
InChIInChI=1S/C19H28N4O/c1-4-6-16(5-2)19(11-12-19)18-22-21-17(23(18)3)15-9-7-14(8-10-15)13-20-24/h4-6,14-15H,7-13H2,1-3H3/b6-4-,16-5+
InChIKeyDFIMDIWPYSIEJP-KGFYBDSQSA-N
MW328.46 g/mol
LogP4.41
Rot. Bonds6

About 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole

3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 143046880) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
PubChem CID143046880
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
SMILESC/C=C\C(=C/C)C1(c2nnc(C3CCC(CN=O)CC3)n2C)CC1
InChIInChI=1S/C19H28N4O/c1-4-6-16(5-2)19(11-12-19)18-22-21-17(23(18)3)15-9-7-14(8-10-15)13-20-24/h4-6,14-15H,7-13H2,1-3H3/b6-4-,16-5+
InChIKeyDFIMDIWPYSIEJP-KGFYBDSQSA-N
XLogP4.41
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
CID 143046879
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
2-(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 128274666
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830
4-[5-(1-Cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 143046839

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole (CID 143046880) is 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole is C/C=C\C(=C/C)C1(c2nnc(C3CCC(CN=O)CC3)n2C)CC1.
What is the InChIKey of 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is DFIMDIWPYSIEJP-KGFYBDSQSA-N. The full InChI is InChI=1S/C19H28N4O/c1-4-6-16(5-2)19(11-12-19)18-22-21-17(23(18)3)15-9-7-14(8-10-15)13-20-24/h4-6,14-15H,7-13H2,1-3H3/b6-4-,16-5+.
What are the key properties of 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 328.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 143046880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).