methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate

C22H23ClN4O5 — CID 137069194

IUPACmethyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(n2nc(-c3cc(CNC(=O)C4CC4)ccc3Cl)[nH]c2=O)CC1OC
InChIInChI=1S/C22H23ClN4O5/c1-31-18-10-14(6-7-15(18)21(29)32-2)27-22(30)25-19(26-27)16-9-12(3-8-17(16)23)11-24-20(28)13-4-5-13/h3,6-9,13,18H,4-5,10-11H2,1-2H3,(H,24,28)(H,25,26,30)
InChIKeyGDFMKYDSWVKODQ-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.28
Rot. Bonds7

About methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate

methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 137069194) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID137069194
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Namemethyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(n2nc(-c3cc(CNC(=O)C4CC4)ccc3Cl)[nH]c2=O)CC1OC
InChIInChI=1S/C22H23ClN4O5/c1-31-18-10-14(6-7-15(18)21(29)32-2)27-22(30)25-19(26-27)16-9-12(3-8-17(16)23)11-24-20(28)13-4-5-13/h3,6-9,13,18H,4-5,10-11H2,1-2H3,(H,24,28)(H,25,26,30)
InChIKeyGDFMKYDSWVKODQ-UHFFFAOYSA-N
XLogP2.28
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 136997040
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-[(3-amino-4-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 60972239
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
CID 67148606
CID 67148606
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
N-[(2-methoxy-4-pyridinyl)methyl]cyclopropanecarboxamide
CID 60715595
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate (CID 137069194) is methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(n2nc(-c3cc(CNC(=O)C4CC4)ccc3Cl)[nH]c2=O)CC1OC.
What is the InChIKey of methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GDFMKYDSWVKODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-31-18-10-14(6-7-15(18)21(29)32-2)27-22(30)25-19(26-27)16-9-12(3-8-17(16)23)11-24-20(28)13-4-5-13/h3,6-9,13,18H,4-5,10-11H2,1-2H3,(H,24,28)(H,25,26,30).
What are the key properties of methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate?
methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 137069194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).