5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

C18H16ClN5O3 — CID 7386107

IUPAC5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3/c19-13-4-2-1-3-11(13)10-24-17(20)16(22-23-24)18(25)21-12-5-6-14-15(9-12)27-8-7-26-14/h1-6,9H,7-8,10,20H2,(H,21,25)
InChIKeyCQIGEEFVTPOYRD-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.59
Rot. Bonds4

About 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (PubChem CID 7386107) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
PubChem CID7386107
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3/c19-13-4-2-1-3-11(13)10-24-17(20)16(22-23-24)18(25)21-12-5-6-14-15(9-12)27-8-7-26-14/h1-6,9H,7-8,10,20H2,(H,21,25)
InChIKeyCQIGEEFVTPOYRD-UHFFFAOYSA-N
XLogP2.59
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (CID 7386107) is 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1Cl.
What is the InChIKey of 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The InChIKey is CQIGEEFVTPOYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-13-4-2-1-3-11(13)10-24-17(20)16(22-23-24)18(25)21-12-5-6-14-15(9-12)27-8-7-26-14/h1-6,9H,7-8,10,20H2,(H,21,25).
What are the key properties of 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is sourced from PubChem (CID 7386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).