5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile

C18H27N7 — CID 70772024

IUPAC5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cc1C#N
InChIInChI=1S/C18H27N7/c1-13-15(10-19)9-16(20-13)11-25-7-5-14(6-8-25)18-22-21-17(24(18)4)12-23(2)3/h9,14,20H,5-8,11-12H2,1-4H3
InChIKeyUSUKBEFLLVEGKM-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.76
Rot. Bonds5

About 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile

5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 70772024) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID70772024
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cc1C#N
InChIInChI=1S/C18H27N7/c1-13-15(10-19)9-16(20-13)11-25-7-5-14(6-8-25)18-22-21-17(24(18)4)12-23(2)3/h9,14,20H,5-8,11-12H2,1-4H3
InChIKeyUSUKBEFLLVEGKM-UHFFFAOYSA-N
XLogP1.76
TPSA76.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 70752800
2-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 70732012
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537
N,N-dimethyl-1-[4-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanamine
CID 70733045
1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70769582
1-[5-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95868729
(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 97004839
1-[4-ethyl-5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 72881596
2-[methyl-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
CID 70783827
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70721798
3H-benzimidazol-5-yl-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70773877
2-[[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
CID 70724624

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile (CID 70772024) is 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cc1C#N.
What is the InChIKey of 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is USUKBEFLLVEGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-13-15(10-19)9-16(20-13)11-25-7-5-14(6-8-25)18-22-21-17(24(18)4)12-23(2)3/h9,14,20H,5-8,11-12H2,1-4H3.
What are the key properties of 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile?
5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 70772024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).