(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol

C12H13N5O — CID 169263170

IUPAC(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol
SMILESC/C=C(\C=N/C(O)=C\C)c1cn2cnnc2cn1
InChIInChI=1S/C12H13N5O/c1-3-9(5-14-12(18)4-2)10-7-17-8-15-16-11(17)6-13-10/h3-8,18H,1-2H3/b9-3+,12-4+,14-5-
InChIKeyTVDJOSVNCUETJP-BDULMWNKSA-N
MW243.27 g/mol
LogP2.02
Rot. Bonds3

About (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol

(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol (PubChem CID 169263170) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol
PubChem CID169263170
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol
SMILESC/C=C(\C=N/C(O)=C\C)c1cn2cnnc2cn1
InChIInChI=1S/C12H13N5O/c1-3-9(5-14-12(18)4-2)10-7-17-8-15-16-11(17)6-13-10/h3-8,18H,1-2H3/b9-3+,12-4+,14-5-
InChIKeyTVDJOSVNCUETJP-BDULMWNKSA-N
XLogP2.02
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1,2,4]triazolo[4,3-a]pyrazine-6-carbonyl chloride
CID 164660705
N-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 164653444
N-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 164653443
6-bromo-[1,2,4]triazolo[4,3-a]pyrazine
CID 130787935
(3-benzyl-3-methylazetidin-1-yl)-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
CID 154869578
6-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 146316108
[1,2,4]triazolo[4,3-a]pyrazin-6-ylmethanamine;dihydrochloride
CID 155978257
N-(1-hydroxy-4-pyridin-4-ylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 166334726
[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
CID 154847090
N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 167960160
[1,2,4]triazolo[4,3-a]pyridin-6-ylcarbamic acid
CID 66623612
[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
CID 82417711

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol?
The IUPAC name of (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol (CID 169263170) is (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol.
What is the SMILES notation for (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol?
The canonical SMILES for (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol is C/C=C(\C=N/C(O)=C\C)c1cn2cnnc2cn1.
What is the InChIKey of (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol?
The InChIKey is TVDJOSVNCUETJP-BDULMWNKSA-N. The full InChI is InChI=1S/C12H13N5O/c1-3-9(5-14-12(18)4-2)10-7-17-8-15-16-11(17)6-13-10/h3-8,18H,1-2H3/b9-3+,12-4+,14-5-.
What are the key properties of (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol?
(E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol has a molecular weight of 243.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(Z)-[(Z)-2-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)but-2-enylidene]amino]prop-1-en-1-ol is sourced from PubChem (CID 169263170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).