1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C18H29N7S — CID 70769582

IUPAC1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCSc1ncc(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cn1
InChIInChI=1S/C18H29N7S/c1-5-26-18-19-10-14(11-20-18)12-25-8-6-15(7-9-25)17-22-21-16(24(17)4)13-23(2)3/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyBRKSDLLMIHITLF-UHFFFAOYSA-N
MW375.55 g/mol
LogP2.16
Rot. Bonds7

About 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 70769582) has the molecular formula C18H29N7S and a molecular weight of 375.55 g/mol. Its IUPAC name is 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID70769582
Molecular FormulaC18H29N7S
Molecular Weight375.55 g/mol
Exact Mass375.22
IUPAC Name1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCCSc1ncc(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cn1
InChIInChI=1S/C18H29N7S/c1-5-26-18-19-10-14(11-20-18)12-25-8-6-15(7-9-25)17-22-21-16(24(17)4)13-23(2)3/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyBRKSDLLMIHITLF-UHFFFAOYSA-N
XLogP2.16
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 70732012
2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 70752800
2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 74240292
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
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
CID 99929176
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
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
[4-methyl-5-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74234693
(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 97008296
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 70769582) is 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is CCSc1ncc(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cn1.
What is the InChIKey of 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is BRKSDLLMIHITLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S/c1-5-26-18-19-10-14(11-20-18)12-25-8-6-15(7-9-25)17-22-21-16(24(17)4)13-23(2)3/h10-11,15H,5-9,12-13H2,1-4H3.
What are the key properties of 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 375.55 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70769582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).