8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

C18H16ClN9 — CID 25030834

IUPAC8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1cccc(-n2nnc(CN3CCCn4c(-c5cccnc5)nnc43)n2)c1
InChIInChI=1S/C18H16ClN9/c19-14-5-1-6-15(10-14)28-24-16(21-25-28)12-26-8-3-9-27-17(22-23-18(26)27)13-4-2-7-20-11-13/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyLCWUBVQNPTWPQY-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.38
Rot. Bonds4

About 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 25030834) has the molecular formula C18H16ClN9 and a molecular weight of 393.84 g/mol. Its IUPAC name is 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID25030834
Molecular FormulaC18H16ClN9
Molecular Weight393.84 g/mol
Exact Mass393.12
IUPAC Name8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1cccc(-n2nnc(CN3CCCn4c(-c5cccnc5)nnc43)n2)c1
InChIInChI=1S/C18H16ClN9/c19-14-5-1-6-15(10-14)28-24-16(21-25-28)12-26-8-3-9-27-17(22-23-18(26)27)13-4-2-7-20-11-13/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyLCWUBVQNPTWPQY-UHFFFAOYSA-N
XLogP2.38
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine (CID 25030834) is 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is Clc1cccc(-n2nnc(CN3CCCn4c(-c5cccnc5)nnc43)n2)c1.
What is the InChIKey of 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is LCWUBVQNPTWPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN9/c19-14-5-1-6-15(10-14)28-24-16(21-25-28)12-26-8-3-9-27-17(22-23-18(26)27)13-4-2-7-20-11-13/h1-2,4-7,10-11H,3,8-9,12H2.
What are the key properties of 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine?
8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 393.84 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 25030834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).