2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

C16H29N5O2 — CID 70735398

IUPAC2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(CO)CO)C1
InChIInChI=1S/C16H29N5O2/c1-19-15(10-20-6-2-3-7-20)17-18-16(19)13-5-4-8-21(9-13)14(11-22)12-23/h13-14,22-23H,2-12H2,1H3
InChIKeyAABPGTPQGKBVJN-UHFFFAOYSA-N
MW323.44 g/mol
LogP-0.06
Rot. Bonds6

About 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 70735398) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID70735398
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(CO)CO)C1
InChIInChI=1S/C16H29N5O2/c1-19-15(10-20-6-2-3-7-20)17-18-16(19)13-5-4-8-21(9-13)14(11-22)12-23/h13-14,22-23H,2-12H2,1H3
InChIKeyAABPGTPQGKBVJN-UHFFFAOYSA-N
XLogP-0.06
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 70735398) is 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is Cn1c(CN2CCCC2)nnc1C1CCCN(C(CO)CO)C1.
What is the InChIKey of 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is AABPGTPQGKBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-19-15(10-20-6-2-3-7-20)17-18-16(19)13-5-4-8-21(9-13)14(11-22)12-23/h13-14,22-23H,2-12H2,1H3.
What are the key properties of 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 323.44 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 70735398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).