N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine

C16H27N7 — CID 50983160

IUPACN-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
SMILESCN(CCc1cn[nH]c1)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C16H27N7/c1-22(8-5-14-10-18-19-11-14)12-16-21-20-15(23(16)2)9-13-3-6-17-7-4-13/h10-11,13,17H,3-9,12H2,1-2H3,(H,18,19)
InChIKeyKVKMEILPEHIZGU-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.75
Rot. Bonds7

About N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine

N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine (PubChem CID 50983160) has the molecular formula C16H27N7 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
PubChem CID50983160
Molecular FormulaC16H27N7
Molecular Weight317.44 g/mol
Exact Mass317.23
IUPAC NameN-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
SMILESCN(CCc1cn[nH]c1)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C16H27N7/c1-22(8-5-14-10-18-19-11-14)12-16-21-20-15(23(16)2)9-13-3-6-17-7-4-13/h10-11,13,17H,3-9,12H2,1-2H3,(H,18,19)
InChIKeyKVKMEILPEHIZGU-UHFFFAOYSA-N
XLogP0.75
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine (CID 50983160) is N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine is CN(CCc1cn[nH]c1)Cc1nnc(CC2CCNCC2)n1C.
What is the InChIKey of N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is KVKMEILPEHIZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7/c1-22(8-5-14-10-18-19-11-14)12-16-21-20-15(23(16)2)9-13-3-6-17-7-4-13/h10-11,13,17H,3-9,12H2,1-2H3,(H,18,19).
What are the key properties of N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 317.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 50983160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).