3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine

C14H19N9 — CID 167852100

IUPAC3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCn1cnnc1CC1CCN(c2ncnc3c2nnn3C)CC1
InChIInChI=1S/C14H19N9/c1-21-9-17-18-11(21)7-10-3-5-23(6-4-10)14-12-13(15-8-16-14)22(2)20-19-12/h8-10H,3-7H2,1-2H3
InChIKeySKDLIIIGMJVCIW-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.35
Rot. Bonds3

About 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine

3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 167852100) has the molecular formula C14H19N9 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID167852100
Molecular FormulaC14H19N9
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCn1cnnc1CC1CCN(c2ncnc3c2nnn3C)CC1
InChIInChI=1S/C14H19N9/c1-21-9-17-18-11(21)7-10-3-5-23(6-4-10)14-12-13(15-8-16-14)22(2)20-19-12/h8-10H,3-7H2,1-2H3
InChIKeySKDLIIIGMJVCIW-UHFFFAOYSA-N
XLogP0.35
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 70706090
2,5-dimethyl-3-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrazine
CID 138008520
3-methyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7424099
3-chloro-2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 70759789
4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde
CID 7424110
4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenyltetrazol-5-yl)piperidine
CID 70749239
N-(4-methylcyclohexyl)-2-[4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 136552953
(4-hydroxypiperidin-1-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557446
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669
7-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine
CID 136552984
4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole
CID 131043364
N,N-dimethyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 47282393

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine (CID 167852100) is 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine is Cn1cnnc1CC1CCN(c2ncnc3c2nnn3C)CC1.
What is the InChIKey of 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is SKDLIIIGMJVCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N9/c1-21-9-17-18-11(21)7-10-3-5-23(6-4-10)14-12-13(15-8-16-14)22(2)20-19-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine?
3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 313.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 167852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).