5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide

C19H18ClFN6O2 — CID 20923579

IUPAC5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)cc1F
InChIInChI=1S/C19H18ClFN6O2/c1-11-2-7-14(8-15(11)21)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-3-5-13(20)6-4-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyRQHQIHBPNFVPOD-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.53
Rot. Bonds6

About 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20923579) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20923579
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)cc1F
InChIInChI=1S/C19H18ClFN6O2/c1-11-2-7-14(8-15(11)21)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-3-5-13(20)6-4-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyRQHQIHBPNFVPOD-UHFFFAOYSA-N
XLogP2.53
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20923579) is 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)cc1F.
What is the InChIKey of 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is RQHQIHBPNFVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c1-11-2-7-14(8-15(11)21)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-3-5-13(20)6-4-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20923579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).