(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane

C10H18N4 — CID 144691487

IUPAC(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane
SMILESC=C/C(N)=C\c1nc(C)nn1C.CC
InChIInChI=1S/C8H12N4.C2H6/c1-4-7(9)5-8-10-6(2)11-12(8)3;1-2/h4-5H,1,9H2,2-3H3;1-2H3/b7-5+;
InChIKeyNEYQDPDPPNUUDZ-GZOLSCHFSA-N
MW194.28 g/mol
LogP1.64
Rot. Bonds2

About (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane

(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane (PubChem CID 144691487) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane.

Molecular Properties

Compound Name(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane
PubChem CID144691487
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane
SMILESC=C/C(N)=C\c1nc(C)nn1C.CC
InChIInChI=1S/C8H12N4.C2H6/c1-4-7(9)5-8-10-6(2)11-12(8)3;1-2/h4-5H,1,9H2,2-3H3;1-2H3/b7-5+;
InChIKeyNEYQDPDPPNUUDZ-GZOLSCHFSA-N
XLogP1.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
CID 135246435
ethane;5-ethenyl-3-methyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 144122647
ethane;1-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 145412658
4-(3,5-Dimethyl-1,2,4-triazol-1-yl)-6-ethenyl-2-methyl-1,4-dihydropyrimidine
CID 145558948
(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine
CID 146491798
1-[(1Z)-3-aminobuta-1,3-dienyl]-5-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
CID 148687835
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,5-dimethyl-1,2,4-triazole
CID 153554069
Ethane;5-ethenyl-1-prop-1-en-2-yl-1,2,4-triazole
CID 153554091
5-[(1Z)-3-(propan-2-ylamino)buta-1,3-dienyl]-1,2,4-triazol-1-amine
CID 156126508
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-1,2,4-triazole
CID 156157879

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane?
The IUPAC name of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane (CID 144691487) is (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane.
What is the SMILES notation for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane?
The canonical SMILES for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane is C=C/C(N)=C\c1nc(C)nn1C.CC.
What is the InChIKey of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane?
The InChIKey is NEYQDPDPPNUUDZ-GZOLSCHFSA-N. The full InChI is InChI=1S/C8H12N4.C2H6/c1-4-7(9)5-8-10-6(2)11-12(8)3;1-2/h4-5H,1,9H2,2-3H3;1-2H3/b7-5+;.
What are the key properties of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane?
(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane has a molecular weight of 194.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane is sourced from PubChem (CID 144691487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).