3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C16H29ClN6 — CID 163996118

IUPAC3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(Cl)[C@H](C)CC1CCCN1C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H29ClN6/c1-11(12(2)17)10-14-4-3-7-23(14)13-5-8-22(9-6-13)16-19-15(18)20-21-16/h11-14H,3-10H2,1-2H3,(H3,18,19,20,21)/t11-,12?,14?/m1/s1
InChIKeyUEVINWJULBKCDI-LKSINWNRSA-N
MW340.90 g/mol
LogP2.47
Rot. Bonds5

About 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 163996118) has the molecular formula C16H29ClN6 and a molecular weight of 340.90 g/mol. Its IUPAC name is 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID163996118
Molecular FormulaC16H29ClN6
Molecular Weight340.90 g/mol
Exact Mass340.21
IUPAC Name3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCC(Cl)[C@H](C)CC1CCCN1C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H29ClN6/c1-11(12(2)17)10-14-4-3-7-23(14)13-5-8-22(9-6-13)16-19-15(18)20-21-16/h11-14H,3-10H2,1-2H3,(H3,18,19,20,21)/t11-,12?,14?/m1/s1
InChIKeyUEVINWJULBKCDI-LKSINWNRSA-N
XLogP2.47
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 163996118) is 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CC(Cl)[C@H](C)CC1CCCN1C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UEVINWJULBKCDI-LKSINWNRSA-N. The full InChI is InChI=1S/C16H29ClN6/c1-11(12(2)17)10-14-4-3-7-23(14)13-5-8-22(9-6-13)16-19-15(18)20-21-16/h11-14H,3-10H2,1-2H3,(H3,18,19,20,21)/t11-,12?,14?/m1/s1.
What are the key properties of 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 340.90 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2R)-3-chloro-2-methylbutyl]pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 163996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).