5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium

C10H10N7+ — CID 173122549

IUPAC5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium
SMILESc1ncn(Cc2ccc(-c3nn[nH][nH+]3)cc2)n1
InChIInChI=1S/C10H9N7/c1-3-9(10-13-15-16-14-10)4-2-8(1)5-17-7-11-6-12-17/h1-4,6-7H,5H2,(H,13,14,15,16)/p+1
InChIKeyBISMLWVVSZARSV-UHFFFAOYSA-O
MW228.24 g/mol
LogP-0.07
Rot. Bonds3

About 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium

5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium (PubChem CID 173122549) has the molecular formula C10H10N7+ and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium.

Molecular Properties

Compound Name5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium
PubChem CID173122549
Molecular FormulaC10H10N7+
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium
SMILESc1ncn(Cc2ccc(-c3nn[nH][nH+]3)cc2)n1
InChIInChI=1S/C10H9N7/c1-3-9(10-13-15-16-14-10)4-2-8(1)5-17-7-11-6-12-17/h1-4,6-7H,5H2,(H,13,14,15,16)/p+1
InChIKeyBISMLWVVSZARSV-UHFFFAOYSA-O
XLogP-0.07
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide
CID 24698268
dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
CID 139081457
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium?
The IUPAC name of 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium (CID 173122549) is 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium.
What is the SMILES notation for 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium?
The canonical SMILES for 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium is c1ncn(Cc2ccc(-c3nn[nH][nH+]3)cc2)n1.
What is the InChIKey of 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium?
The InChIKey is BISMLWVVSZARSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N7/c1-3-9(10-13-15-16-14-10)4-2-8(1)5-17-7-11-6-12-17/h1-4,6-7H,5H2,(H,13,14,15,16)/p+1.
What are the key properties of 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium?
5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium has a molecular weight of 228.24 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazol-1-ium is sourced from PubChem (CID 173122549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).