(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

C19H31N5O — CID 143995154

IUPAC(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
SMILESC/C=C(/CNCC)Nc1nc(C2=CCC=CC=C2)nn1C.C=O.CC
InChIInChI=1S/C16H23N5.C2H6.CH2O/c1-4-14(12-17-5-2)18-16-19-15(20-21(16)3)13-10-8-6-7-9-11-13;2*1-2/h4,6-8,10-11,17H,5,9,12H2,1-3H3,(H,18,19,20);1-2H3;1H2/b14-4-;;
InChIKeyJMYHFKRYXIEVDF-ZOAPRJHUSA-N
MW345.49 g/mol
LogP3.48
Rot. Bonds6

About (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

(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 (PubChem CID 143995154) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143995154
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(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
SMILESC/C=C(/CNCC)Nc1nc(C2=CCC=CC=C2)nn1C.C=O.CC
InChIInChI=1S/C16H23N5.C2H6.CH2O/c1-4-14(12-17-5-2)18-16-19-15(20-21(16)3)13-10-8-6-7-9-11-13;2*1-2/h4,6-8,10-11,17H,5,9,12H2,1-3H3,(H,18,19,20);1-2H3;1H2/b14-4-;;
InChIKeyJMYHFKRYXIEVDF-ZOAPRJHUSA-N
XLogP3.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
ethene;(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995695
5-[[(Z)-1-[[(4Z)-2-methoxycycloocta-1,4,7-trien-1-yl]amino]pent-2-en-2-yl]amino]-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-1,2,4-triazole-1-carbaldehyde
CID 173989967
(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
(Z)-3-[[2-ethyl-5-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]amino]-4-[[(2E,4Z)-hepta-2,4-dien-3-yl]amino]but-2-enal
CID 143995696

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(/CNCC)Nc1nc(C2=CCC=CC=C2)nn1C.C=O.CC.
What is the InChIKey of (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?
The InChIKey is JMYHFKRYXIEVDF-ZOAPRJHUSA-N. The full InChI is InChI=1S/C16H23N5.C2H6.CH2O/c1-4-14(12-17-5-2)18-16-19-15(20-21(16)3)13-10-8-6-7-9-11-13;2*1-2/h4,6-8,10-11,17H,5,9,12H2,1-3H3,(H,18,19,20);1-2H3;1H2/b14-4-;;.
What are the key properties of (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?
(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 has a molecular weight of 345.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143995154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).