N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C21H22ClN5O3 — CID 55807505

IUPACN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3cc(Cl)ccc3C(=O)NC(C)C)c2C)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)23-20(28)17-9-8-14(22)10-18(17)24-21(29)19-13(3)27(26-25-19)15-6-5-7-16(11-15)30-4/h5-12H,1-4H3,(H,23,28)(H,24,29)
InChIKeyOBXVLISDKPJIEE-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.63
Rot. Bonds6

About N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55807505) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55807505
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3cc(Cl)ccc3C(=O)NC(C)C)c2C)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)23-20(28)17-9-8-14(22)10-18(17)24-21(29)19-13(3)27(26-25-19)15-6-5-7-16(11-15)30-4/h5-12H,1-4H3,(H,23,28)(H,24,29)
InChIKeyOBXVLISDKPJIEE-UHFFFAOYSA-N
XLogP3.63
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55933626
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N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55976309
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55723718
N-(2,3-dimethyl-5-sulfamoylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55678173
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
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1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
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CID 55939904
1-(3-methoxyphenyl)-5-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]triazole-4-carboxamide
CID 55765879
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55807505) is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)Nc3cc(Cl)ccc3C(=O)NC(C)C)c2C)c1.
What is the InChIKey of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is OBXVLISDKPJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12(2)23-20(28)17-9-8-14(22)10-18(17)24-21(29)19-13(3)27(26-25-19)15-6-5-7-16(11-15)30-4/h5-12H,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55807505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).