1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole

C19H19N7O3 — CID 59430243

IUPAC1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc(-c3nnnn3C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19N7O3/c1-26-19(22-24-25-26)12-7-5-11(6-8-12)16-17(21-23-20-16)13-9-14(27-2)18(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,20,21,23)
InChIKeyKIFGRPCMPYFWMJ-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.36
Rot. Bonds6

About 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole

1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole (PubChem CID 59430243) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole.

Molecular Properties

Compound Name1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
PubChem CID59430243
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
SMILESCOc1cc(-c2n[nH]nc2-c2ccc(-c3nnnn3C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19N7O3/c1-26-19(22-24-25-26)12-7-5-11(6-8-12)16-17(21-23-20-16)13-9-14(27-2)18(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,20,21,23)
InChIKeyKIFGRPCMPYFWMJ-UHFFFAOYSA-N
XLogP2.36
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole?
The IUPAC name of 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole (CID 59430243) is 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole.
What is the SMILES notation for 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole?
The canonical SMILES for 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole is COc1cc(-c2n[nH]nc2-c2ccc(-c3nnnn3C)cc2)cc(OC)c1OC.
What is the InChIKey of 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole?
The InChIKey is KIFGRPCMPYFWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-26-19(22-24-25-26)12-7-5-11(6-8-12)16-17(21-23-20-16)13-9-14(27-2)18(29-4)15(10-13)28-3/h5-10H,1-4H3,(H,20,21,23).
What are the key properties of 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole?
1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole has a molecular weight of 393.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole is sourced from PubChem (CID 59430243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).