5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

C19H17ClFN5O3 — CID 142314502

IUPAC5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(N)=O)c1
InChIInChI=1S/C19H17ClFN5O3/c1-29-13-4-2-3-11(7-13)9-23-16(27)10-26-19(17(22)28)24-18(25-26)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,27)
InChIKeyBMWCVQCVRVGRTD-UHFFFAOYSA-N
MW417.83 g/mol
LogP2.16
Rot. Bonds7

About 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide

5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 142314502) has the molecular formula C19H17ClFN5O3 and a molecular weight of 417.83 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
PubChem CID142314502
Molecular FormulaC19H17ClFN5O3
Molecular Weight417.83 g/mol
Exact Mass417.10
IUPAC Name5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(N)=O)c1
InChIInChI=1S/C19H17ClFN5O3/c1-29-13-4-2-3-11(7-13)9-23-16(27)10-26-19(17(22)28)24-18(25-26)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,27)
InChIKeyBMWCVQCVRVGRTD-UHFFFAOYSA-N
XLogP2.16
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555508
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555580
2-[3-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581170
2-[3-[3-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581171
2-[5-(3-methoxyphenyl)-3-[4-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370622
2-[5-(3-methoxyphenyl)-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555354
2-[3-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555355
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555581
2-[3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555582
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370313
2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370598
2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370945

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide (CID 142314502) is 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)c(F)c3)nc2C(N)=O)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is BMWCVQCVRVGRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3/c1-29-13-4-2-3-11(7-13)9-23-16(27)10-26-19(17(22)28)24-18(25-26)12-5-6-14(20)15(21)8-12/h2-8H,9-10H2,1H3,(H2,22,28)(H,23,27).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide?
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.83 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142314502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).