benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone

C16H15N3O4 — CID 743877

IUPACbenzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C16H15N3O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3
InChIKeyNEKHFHOJHQTZQN-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.15
Rot. Bonds4

About benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone

benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 743877) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID743877
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namebenzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C16H15N3O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3
InChIKeyNEKHFHOJHQTZQN-UHFFFAOYSA-N
XLogP2.15
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone (CID 743877) is benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NEKHFHOJHQTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(20)19-12-7-5-4-6-11(12)17-18-19/h4-9H,1-3H3.
What are the key properties of benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone?
benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 313.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 743877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).