(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal

C17H19N5O — CID 142112558

IUPAC(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal
SMILESC=C(/C=C(C=O)\C=C/C)C(N)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C17H19N5O/c1-3-4-12(9-23)7-11(2)16(19)14-8-13(5-6-15(14)18)17-20-10-21-22-17/h3-10,16H,2,18-19H2,1H3,(H,20,21,22)/b4-3-,12-7+
InChIKeyZVNMOZWCWOWPRB-MJXUXYKOSA-N
MW309.37 g/mol
LogP2.31
Rot. Bonds6

About (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal

(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal (PubChem CID 142112558) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal
PubChem CID142112558
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal
SMILESC=C(/C=C(C=O)\C=C/C)C(N)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C17H19N5O/c1-3-4-12(9-23)7-11(2)16(19)14-8-13(5-6-15(14)18)17-20-10-21-22-17/h3-10,16H,2,18-19H2,1H3,(H,20,21,22)/b4-3-,12-7+
InChIKeyZVNMOZWCWOWPRB-MJXUXYKOSA-N
XLogP2.31
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The IUPAC name of (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal (CID 142112558) is (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal.
What is the SMILES notation for (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The canonical SMILES for (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal is C=C(/C=C(C=O)\C=C/C)C(N)c1cc(-c2ncn[nH]2)ccc1N.
What is the InChIKey of (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
The InChIKey is ZVNMOZWCWOWPRB-MJXUXYKOSA-N. The full InChI is InChI=1S/C17H19N5O/c1-3-4-12(9-23)7-11(2)16(19)14-8-13(5-6-15(14)18)17-20-10-21-22-17/h3-10,16H,2,18-19H2,1H3,(H,20,21,22)/b4-3-,12-7+.
What are the key properties of (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal?
(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal has a molecular weight of 309.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal is sourced from PubChem (CID 142112558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).