5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole

C18H21N9 — CID 171783575

IUPAC5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESCc1c(Cc2ncn[nH]2)c(C)c(Cc2ncn[nH]2)c(C)c1Cc1ncn[nH]1
InChIInChI=1S/C18H21N9/c1-10-13(4-16-19-7-22-25-16)11(2)15(6-18-21-9-24-27-18)12(3)14(10)5-17-20-8-23-26-17/h7-9H,4-6H2,1-3H3,(H,19,22,25)(H,20,23,26)(H,21,24,27)
InChIKeyUMVXZYOKBHTWNS-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.74
Rot. Bonds6

About 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole

5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole (PubChem CID 171783575) has the molecular formula C18H21N9 and a molecular weight of 363.43 g/mol. Its IUPAC name is 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole
PubChem CID171783575
Molecular FormulaC18H21N9
Molecular Weight363.43 g/mol
Exact Mass363.19
IUPAC Name5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole
SMILESCc1c(Cc2ncn[nH]2)c(C)c(Cc2ncn[nH]2)c(C)c1Cc1ncn[nH]1
InChIInChI=1S/C18H21N9/c1-10-13(4-16-19-7-22-25-16)11(2)15(6-18-21-9-24-27-18)12(3)14(10)5-17-20-8-23-26-17/h7-9H,4-6H2,1-3H3,(H,19,22,25)(H,20,23,26)(H,21,24,27)
InChIKeyUMVXZYOKBHTWNS-UHFFFAOYSA-N
XLogP1.74
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole (CID 171783575) is 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole is Cc1c(Cc2ncn[nH]2)c(C)c(Cc2ncn[nH]2)c(C)c1Cc1ncn[nH]1.
What is the InChIKey of 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole?
The InChIKey is UMVXZYOKBHTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9/c1-10-13(4-16-19-7-22-25-16)11(2)15(6-18-21-9-24-27-18)12(3)14(10)5-17-20-8-23-26-17/h7-9H,4-6H2,1-3H3,(H,19,22,25)(H,20,23,26)(H,21,24,27).
What are the key properties of 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole?
5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole has a molecular weight of 363.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 171783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).