(Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane

C34H47FN4OS — CID 142257448

About (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane

(Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane (PubChem CID 142257448) has the molecular formula C34H47FN4OS and a molecular weight of 578.84 g/mol. Its IUPAC name is (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane.

Molecular Properties

• Compound Name: (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane
• PubChem CID: 142257448
• Molecular Formula: C34H47FN4OS
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.35
• IUPAC Name: (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane
• SMILES: C#CC/C=C/C.C/C=C\C.CSC.O=C(CCCCc1nncn1CCc1ccccc1)NCc1ccc(F)cc1
• InChI: InChI=1S/C22H25FN4O.C6H8.C4H8.C2H6S/c23-20-12-10-19(11-13-20)16-24-22(28)9-5-4-8-21-26-25-17-27(21)15-14-18-6-2-1-3-7-18;1-3-5-6-4-2;1-3-4-2;1-3-2/h1-3,6-7,10-13,17H,4-5,8-9,14-16H2,(H,24,28);1,4,6H,5H2,2H3;3-4H,1-2H3;1-2H3/b;6-4+;4-3-
• InChIKey: PSENUJSVFWNXDW-BQWIAXGESA-N
• XLogP: 7.84
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane?

The IUPAC name of (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane (CID 142257448) is (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane.

What is the SMILES notation for (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane?

The canonical SMILES for (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane is C#CC/C=C/C.C/C=C\C.CSC.O=C(CCCCc1nncn1CCc1ccccc1)NCc1ccc(F)cc1.

What is the InChIKey of (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane?

The InChIKey is PSENUJSVFWNXDW-BQWIAXGESA-N. The full InChI is InChI=1S/C22H25FN4O.C6H8.C4H8.C2H6S/c23-20-12-10-19(11-13-20)16-24-22(28)9-5-4-8-21-26-25-17-27(21)15-14-18-6-2-1-3-7-18;1-3-5-6-4-2;1-3-4-2;1-3-2/h1-3,6-7,10-13,17H,4-5,8-9,14-16H2,(H,24,28);1,4,6H,5H2,2H3;3-4H,1-2H3;1-2H3/b;6-4+;4-3-;.

What are the key properties of (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane?

(Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane has a molecular weight of 578.84 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;N-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide;(E)-hex-4-en-1-yne;methylsulfanylmethane is sourced from PubChem (CID 142257448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).