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

C21H34N4O — CID 143046879

IUPACethane;3-[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.CC
InChIInChI=1S/C19H28N4O.C2H6/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;1-2/h4-6,14-15H,7-13H2,1-3H3;1-2H3/b6-4-,16-5+;
InChIKeyHULJYHKMUYKFBW-URQUCTHCSA-N
MW358.53 g/mol
LogP5.44
Rot. Bonds6

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

ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 143046879) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
PubChem CID143046879
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Nameethane;3-[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.CC
InChIInChI=1S/C19H28N4O.C2H6/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;1-2/h4-6,14-15H,7-13H2,1-3H3;1-2H3/b6-4-,16-5+;
InChIKeyHULJYHKMUYKFBW-URQUCTHCSA-N
XLogP5.44
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
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
3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
CID 143046880

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole (CID 143046879) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is HULJYHKMUYKFBW-URQUCTHCSA-N. The full InChI is InChI=1S/C19H28N4O.C2H6/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;1-2/h4-6,14-15H,7-13H2,1-3H3;1-2H3/b6-4-,16-5+;.
What are the key properties of ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole?
ethane;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 358.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143046879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).