(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide

C23H22N6O — CID 142958001

IUPAC(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide
SMILESC/C=C\C(=C/Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)C(=O)NCc1ccccc1
InChIInChI=1S/C23H22N6O/c1-2-6-17(23(30)24-14-16-7-4-3-5-8-16)9-11-20-19-13-18(22-25-15-26-29-22)10-12-21(19)28-27-20/h2-10,12-13,15H,11,14H2,1H3,(H,24,30)(H,27,28)(H,25,26,29)/b6-2-,17-9+
InChIKeyBZTOZIUGZCOAFG-WLNKLCLLSA-N
MW398.47 g/mol
LogP3.71
Rot. Bonds7

About (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide

(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide (PubChem CID 142958001) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide
PubChem CID142958001
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide
SMILESC/C=C\C(=C/Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)C(=O)NCc1ccccc1
InChIInChI=1S/C23H22N6O/c1-2-6-17(23(30)24-14-16-7-4-3-5-8-16)9-11-20-19-13-18(22-25-15-26-29-22)10-12-21(19)28-27-20/h2-10,12-13,15H,11,14H2,1H3,(H,24,30)(H,27,28)(H,25,26,29)/b6-2-,17-9+
InChIKeyBZTOZIUGZCOAFG-WLNKLCLLSA-N
XLogP3.71
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide?
The IUPAC name of (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide (CID 142958001) is (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide.
What is the SMILES notation for (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide?
The canonical SMILES for (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide is C/C=C\C(=C/Cc1[nH]nc2ccc(-c3ncn[nH]3)cc12)C(=O)NCc1ccccc1.
What is the InChIKey of (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide?
The InChIKey is BZTOZIUGZCOAFG-WLNKLCLLSA-N. The full InChI is InChI=1S/C23H22N6O/c1-2-6-17(23(30)24-14-16-7-4-3-5-8-16)9-11-20-19-13-18(22-25-15-26-29-22)10-12-21(19)28-27-20/h2-10,12-13,15H,11,14H2,1H3,(H,24,30)(H,27,28)(H,25,26,29)/b6-2-,17-9+.
What are the key properties of (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide?
(Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide has a molecular weight of 398.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-benzyl-2-[2-[5-(1H-1,2,4-triazol-5-yl)-2H-indazol-3-yl]ethylidene]pent-3-enamide is sourced from PubChem (CID 142958001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).