2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine

C16H25N7 — CID 72918546

IUPAC2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
SMILESNCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2
InChIKeyTUYFIPCEFGTVJO-UHFFFAOYSA-N
MW315.43 g/mol
LogP1.00
Rot. Bonds6

About 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine

2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine (PubChem CID 72918546) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
PubChem CID72918546
Molecular FormulaC16H25N7
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC Name2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
SMILESNCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2
InChIKeyTUYFIPCEFGTVJO-UHFFFAOYSA-N
XLogP1.00
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine (CID 72918546) is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine is NCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?
The InChIKey is TUYFIPCEFGTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2.
What are the key properties of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine?
2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine has a molecular weight of 315.43 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 72918546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).