(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide

C26H35ClN4O — CID 143046864

IUPAC(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide
SMILESC=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC
InChIInChI=1S/C26H35ClN4O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3/b11-10-,21-19+
InChIKeyMQAPDTQBOLIXFZ-PEZIOFCTSA-N
MW455.05 g/mol
LogP5.55
Rot. Bonds11

About (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide

(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide (PubChem CID 143046864) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide
PubChem CID143046864
Molecular FormulaC26H35ClN4O
Molecular Weight455.05 g/mol
Exact Mass454.25
IUPAC Name(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide
SMILESC=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC
InChIInChI=1S/C26H35ClN4O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3/b11-10-,21-19+
InChIKeyMQAPDTQBOLIXFZ-PEZIOFCTSA-N
XLogP5.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 55.55
H-Bond Donors ≤ 50
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 (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide?
The IUPAC name of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide (CID 143046864) is (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide?
The canonical SMILES for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide is C=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC.
What is the InChIKey of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide?
The InChIKey is MQAPDTQBOLIXFZ-PEZIOFCTSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3/b11-10-,21-19+.
What are the key properties of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide?
(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide has a molecular weight of 455.05 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide is sourced from PubChem (CID 143046864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).