(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C16H20N6O — CID 131684289

IUPAC(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cnc(C(=O)N2C3CCC2CN(Cc2cccnc2)C3)n1
InChIInChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-13-4-5-14(22)10-21(9-13)8-12-3-2-6-17-7-12/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3
InChIKeyPTYOWIAHQHSUOI-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.70
Rot. Bonds3

About (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 131684289) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID131684289
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cnc(C(=O)N2C3CCC2CN(Cc2cccnc2)C3)n1
InChIInChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-13-4-5-14(22)10-21(9-13)8-12-3-2-6-17-7-12/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3
InChIKeyPTYOWIAHQHSUOI-UHFFFAOYSA-N
XLogP0.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131686175
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686812
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72932678
(2,4-dimethoxyphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72878851
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679834
CID 134787257
CID 134787257
(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155556492
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
3-methyl-8-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 175732632
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 131684289) is (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cnc(C(=O)N2C3CCC2CN(Cc2cccnc2)C3)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is PTYOWIAHQHSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-13-4-5-14(22)10-21(9-13)8-12-3-2-6-17-7-12/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 312.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 131684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).