2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide

C20H22ClN5O2 — CID 78892446

IUPAC2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C20H22ClN5O2/c1-14-19(24-26(23-14)17-6-4-5-15(21)13-17)20(27)22-16-7-9-18(10-8-16)28-12-11-25(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,27)
InChIKeySVAJNSQSXILVMD-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.42
Rot. Bonds7

About 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 78892446) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide
PubChem CID78892446
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C20H22ClN5O2/c1-14-19(24-26(23-14)17-6-4-5-15(21)13-17)20(27)22-16-7-9-18(10-8-16)28-12-11-25(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,27)
InChIKeySVAJNSQSXILVMD-UHFFFAOYSA-N
XLogP3.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 78882498
2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
N-[4-(carbamoylamino)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 33151610
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(methoxymethyl)benzamide
CID 87006893
N-(4-acetylphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8712853
N-(3-chloro-4-propan-2-yloxyphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 46399207
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(5-methyl-2-phenyltriazol-4-yl)acetamide
CID 139919354

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide (CID 78892446) is 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(OCCN(C)C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is SVAJNSQSXILVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-14-19(24-26(23-14)17-6-4-5-15(21)13-17)20(27)22-16-7-9-18(10-8-16)28-12-11-25(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,27).
What are the key properties of 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 78892446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).