3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C16H23N7 — CID 138038766

IUPAC3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nccc(N2CCN(Cc3nnc4n3CCCC4)CC2)n1
InChIInChI=1S/C16H23N7/c1-13-17-6-5-14(18-13)22-10-8-21(9-11-22)12-16-20-19-15-4-2-3-7-23(15)16/h5-6H,2-4,7-12H2,1H3
InChIKeyBHHRRGOJRYMPMT-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.04
Rot. Bonds3

About 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 138038766) has the molecular formula C16H23N7 and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID138038766
Molecular FormulaC16H23N7
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nccc(N2CCN(Cc3nnc4n3CCCC4)CC2)n1
InChIInChI=1S/C16H23N7/c1-13-17-6-5-14(18-13)22-10-8-21(9-11-22)12-16-20-19-15-4-2-3-7-23(15)16/h5-6H,2-4,7-12H2,1H3
InChIKeyBHHRRGOJRYMPMT-UHFFFAOYSA-N
XLogP1.04
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methylpyrimidin-4-yl)azepane
CID 126972484
methanamine;2-methyl-4-pyrrolidin-1-ylpyrimidine
CID 143912521
4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
CID 63392077
3-[[4-(6-methyl-3-pyridinyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 167772878
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-2-methylpyrimidine
CID 171701112
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 154882662
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
3-propan-2-yl-7-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897472
3-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126931804
5-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120902329
3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126894808
3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100656884

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 138038766) is 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is Cc1nccc(N2CCN(Cc3nnc4n3CCCC4)CC2)n1.
What is the InChIKey of 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BHHRRGOJRYMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7/c1-13-17-6-5-14(18-13)22-10-8-21(9-11-22)12-16-20-19-15-4-2-3-7-23(15)16/h5-6H,2-4,7-12H2,1H3.
What are the key properties of 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 313.41 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 138038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).