12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C19H21N7 — CID 166316659

IUPAC12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1CN1C2CCC1c1cncnc1C2
InChIInChI=1S/C19H21N7/c1-11-5-13(19-22-24-25-23-19)6-12(2)16(11)9-26-14-3-4-18(26)15-8-20-10-21-17(15)7-14/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3,(H,22,23,24,25)
InChIKeyBABIOMSKMNMPAP-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.54
Rot. Bonds3

About 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 166316659) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID166316659
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1CN1C2CCC1c1cncnc1C2
InChIInChI=1S/C19H21N7/c1-11-5-13(19-22-24-25-23-19)6-12(2)16(11)9-26-14-3-4-18(26)15-8-20-10-21-17(15)7-14/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3,(H,22,23,24,25)
InChIKeyBABIOMSKMNMPAP-UHFFFAOYSA-N
XLogP2.54
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 166316659) is 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1cc(-c2nn[nH]n2)cc(C)c1CN1C2CCC1c1cncnc1C2.
What is the InChIKey of 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is BABIOMSKMNMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c1-11-5-13(19-22-24-25-23-19)6-12(2)16(11)9-26-14-3-4-18(26)15-8-20-10-21-17(15)7-14/h5-6,8,10,14,18H,3-4,7,9H2,1-2H3,(H,22,23,24,25).
What are the key properties of 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 347.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2,6-dimethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 166316659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).