2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one

C19H16ClN7O — CID 176906967

IUPAC2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
SMILESCn1nc(Cl)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C19H16ClN7O/c1-26-23-16(18(20)24-26)9-17-12-4-2-3-5-13(12)19(28)27(17)10-11-6-7-14-15(8-11)22-25-21-14/h2-8,17H,9-10H2,1H3,(H,21,22,25)
InChIKeyUAWUOFJLRQRWIX-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.68
Rot. Bonds4

About 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one

2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one (PubChem CID 176906967) has the molecular formula C19H16ClN7O and a molecular weight of 393.84 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
PubChem CID176906967
Molecular FormulaC19H16ClN7O
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one
SMILESCn1nc(Cl)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C19H16ClN7O/c1-26-23-16(18(20)24-26)9-17-12-4-2-3-5-13(12)19(28)27(17)10-11-6-7-14-15(8-11)22-25-21-14/h2-8,17H,9-10H2,1H3,(H,21,22,25)
InChIKeyUAWUOFJLRQRWIX-UHFFFAOYSA-N
XLogP2.68
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one (CID 176906967) is 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one is Cn1nc(Cl)c(CC2c3ccccc3C(=O)N2Cc2ccc3n[nH]nc3c2)n1.
What is the InChIKey of 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one?
The InChIKey is UAWUOFJLRQRWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O/c1-26-23-16(18(20)24-26)9-17-12-4-2-3-5-13(12)19(28)27(17)10-11-6-7-14-15(8-11)22-25-21-14/h2-8,17H,9-10H2,1H3,(H,21,22,25).
What are the key properties of 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one?
2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one has a molecular weight of 393.84 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-ylmethyl)-3-[(5-chloro-2-methyltriazol-4-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).