4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine

C17H23N9O — CID 72853459

IUPAC4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C17H23N9O/c1-3-26-15(9-25-12-18-10-21-25)22-23-17(26)13-4-6-24(7-5-13)14-8-16(27-2)20-11-19-14/h8,10-13H,3-7,9H2,1-2H3
InChIKeyREROFWFDCDRZAJ-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.12
Rot. Bonds6

About 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine

4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine (PubChem CID 72853459) has the molecular formula C17H23N9O and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine
PubChem CID72853459
Molecular FormulaC17H23N9O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C17H23N9O/c1-3-26-15(9-25-12-18-10-21-25)22-23-17(26)13-4-6-24(7-5-13)14-8-16(27-2)20-11-19-14/h8,10-13H,3-7,9H2,1-2H3
InChIKeyREROFWFDCDRZAJ-UHFFFAOYSA-N
XLogP1.12
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
CID 72862443
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
CID 72883399
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72881385
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 171153286
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 72915871
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72913104
1-(2,2-dimethylpropyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72912481
3-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 72883483
4,6-bis[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
CID 133485999
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72889436
1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70715435
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-5,6-dimethylpyrimidine
CID 72848536

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine?
The IUPAC name of 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine (CID 72853459) is 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine?
The canonical SMILES for 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine is CCn1c(Cn2cncn2)nnc1C1CCN(c2cc(OC)ncn2)CC1.
What is the InChIKey of 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine?
The InChIKey is REROFWFDCDRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O/c1-3-26-15(9-25-12-18-10-21-25)22-23-17(26)13-4-6-24(7-5-13)14-8-16(27-2)20-11-19-14/h8,10-13H,3-7,9H2,1-2H3.
What are the key properties of 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine?
4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine has a molecular weight of 369.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine is sourced from PubChem (CID 72853459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).