2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine

C19H16N12 — CID 141041031

IUPAC2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine
SMILESc1c[nH]c(-c2nc(N3CCN=N3)c(-c3cn[nH]n3)c(-c3ncc[nH]3)c2-c2ccn[nH]2)c1
InChIInChI=1S/C19H16N12/c1-2-12(20-4-1)17-14(11-3-5-23-27-11)16(18-21-6-7-22-18)15(13-10-25-29-28-13)19(26-17)31-9-8-24-30-31/h1-7,10,20H,8-9H2,(H,21,22)(H,23,27)(H,25,28,29)
InChIKeyBJVIYULRWOHZRK-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.83
Rot. Bonds5

About 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine

2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine (PubChem CID 141041031) has the molecular formula C19H16N12 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine.

Molecular Properties

Compound Name2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine
PubChem CID141041031
Molecular FormulaC19H16N12
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC Name2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine
SMILESc1c[nH]c(-c2nc(N3CCN=N3)c(-c3cn[nH]n3)c(-c3ncc[nH]3)c2-c2ccn[nH]2)c1
InChIInChI=1S/C19H16N12/c1-2-12(20-4-1)17-14(11-3-5-23-27-11)16(18-21-6-7-22-18)15(13-10-25-29-28-13)19(26-17)31-9-8-24-30-31/h1-7,10,20H,8-9H2,(H,21,22)(H,23,27)(H,25,28,29)
InChIKeyBJVIYULRWOHZRK-UHFFFAOYSA-N
XLogP2.83
TPSA155.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine?
The IUPAC name of 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine (CID 141041031) is 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine.
What is the SMILES notation for 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine?
The canonical SMILES for 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine is c1c[nH]c(-c2nc(N3CCN=N3)c(-c3cn[nH]n3)c(-c3ncc[nH]3)c2-c2ccn[nH]2)c1.
What is the InChIKey of 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine?
The InChIKey is BJVIYULRWOHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N12/c1-2-12(20-4-1)17-14(11-3-5-23-27-11)16(18-21-6-7-22-18)15(13-10-25-29-28-13)19(26-17)31-9-8-24-30-31/h1-7,10,20H,8-9H2,(H,21,22)(H,23,27)(H,25,28,29).
What are the key properties of 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine?
2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine has a molecular weight of 412.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrotriazol-1-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)pyridine is sourced from PubChem (CID 141041031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).