N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide

C20H19ClN4O3 — CID 95179714

IUPACN-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN4O3/c1-12(15-5-3-4-6-16(15)21)22-20(26)19-13(2)25(24-23-19)14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeySNKPXNHJYCIKTB-GFCCVEGCSA-N
MW398.85 g/mol
LogP3.49
Rot. Bonds4

About N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide

N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide (PubChem CID 95179714) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
PubChem CID95179714
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN4O3/c1-12(15-5-3-4-6-16(15)21)22-20(26)19-13(2)25(24-23-19)14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeySNKPXNHJYCIKTB-GFCCVEGCSA-N
XLogP3.49
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 119032814
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 86971056
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide (CID 95179714) is N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N[C@H](C)c2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is SNKPXNHJYCIKTB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12(15-5-3-4-6-16(15)21)22-20(26)19-13(2)25(24-23-19)14-7-8-17-18(11-14)28-10-9-27-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 95179714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).