N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide

C27H21ClN4O3 — CID 123131735

IUPACN-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C27H21ClN4O3/c1-17-2-5-20(6-3-17)27(34)29-14-22-16-32(31-30-22)15-18-4-11-25-23(12-18)24(33)13-26(35-25)19-7-9-21(28)10-8-19/h2-13,16H,14-15H2,1H3,(H,29,34)
InChIKeyBWNZGCPZVFEYFT-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.99
Rot. Bonds6

About N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide

N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide (PubChem CID 123131735) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide
PubChem CID123131735
Molecular FormulaC27H21ClN4O3
Molecular Weight484.94 g/mol
Exact Mass484.13
IUPAC NameN-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C27H21ClN4O3/c1-17-2-5-20(6-3-17)27(34)29-14-22-16-32(31-30-22)15-18-4-11-25-23(12-18)24(33)13-26(35-25)19-7-9-21(28)10-8-19/h2-13,16H,14-15H2,1H3,(H,29,34)
InChIKeyBWNZGCPZVFEYFT-UHFFFAOYSA-N
XLogP4.99
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide with MolForge

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Related Compounds

6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one
CID 123131755
N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
CID 123131732
N-benzyl-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790210
N-[(2-chlorophenyl)methyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790197
2-(4-chlorophenyl)-6-[[4-(3-hydroxyphenoxy)triazol-1-yl]methyl]chromen-4-one
CID 171349531
2-(4-methylphenyl)-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 58120099
N-(2-hydroxyethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803168
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
N-(furan-2-ylmethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790263
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
4-(6-methyl-4-oxochromen-2-yl)-N-(5-methyl-2-pyridinyl)benzamide
CID 108803125
11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
CID 108790270

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide (CID 123131735) is N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1.
What is the InChIKey of N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide?
The InChIKey is BWNZGCPZVFEYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-17-2-5-20(6-3-17)27(34)29-14-22-16-32(31-30-22)15-18-4-11-25-23(12-18)24(33)13-26(35-25)19-7-9-21(28)10-8-19/h2-13,16H,14-15H2,1H3,(H,29,34).
What are the key properties of N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide?
N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide has a molecular weight of 484.94 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 123131735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).