[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

C18H24N8O — CID 72913104

IUPAC[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
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)c2cc[nH]c2C)CC1
InChIInChI=1S/C18H24N8O/c1-3-26-16(10-25-12-19-11-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-7-20-13(15)2/h4,7,11-12,14,20H,3,5-6,8-10H2,1-2H3
InChIKeyDKDQGAXITCOLLM-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.59
Rot. Bonds5

About [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

[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 (PubChem CID 72913104) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID72913104
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name[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
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)c2cc[nH]c2C)CC1
InChIInChI=1S/C18H24N8O/c1-3-26-16(10-25-12-19-11-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-7-20-13(15)2/h4,7,11-12,14,20H,3,5-6,8-10H2,1-2H3
InChIKeyDKDQGAXITCOLLM-UHFFFAOYSA-N
XLogP1.59
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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
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]-1-[(2-methylphenyl)methyl]piperidine
CID 72883399
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
CID 72862443
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72889436
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72881385
(1-ethylpyrazol-3-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72908387
(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259
(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72925714
4-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methoxypyrimidine
CID 72853459
[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72934320
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 72845474

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCn1c(Cn2cncn2)nnc1C1CCN(C(=O)c2cc[nH]c2C)CC1.
What is the InChIKey of [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?
The InChIKey is DKDQGAXITCOLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-3-26-16(10-25-12-19-11-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-7-20-13(15)2/h4,7,11-12,14,20H,3,5-6,8-10H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 368.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 72913104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).