N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine

C12H15N5 — CID 79730381

IUPACN-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
SMILESc1ccc(-n2cncn2)c(NC2CCNC2)c1
InChIInChI=1S/C12H15N5/c1-2-4-12(17-9-14-8-15-17)11(3-1)16-10-5-6-13-7-10/h1-4,8-10,13,16H,5-7H2
InChIKeyMKWOJIORDMGWGN-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.04
Rot. Bonds3

About N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine

N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine (PubChem CID 79730381) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
PubChem CID79730381
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC NameN-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
SMILESc1ccc(-n2cncn2)c(NC2CCNC2)c1
InChIInChI=1S/C12H15N5/c1-2-4-12(17-9-14-8-15-17)11(3-1)16-10-5-6-13-7-10/h1-4,8-10,13,16H,5-7H2
InChIKeyMKWOJIORDMGWGN-UHFFFAOYSA-N
XLogP1.04
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine (CID 79730381) is N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine is c1ccc(-n2cncn2)c(NC2CCNC2)c1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is MKWOJIORDMGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-2-4-12(17-9-14-8-15-17)11(3-1)16-10-5-6-13-7-10/h1-4,8-10,13,16H,5-7H2.
What are the key properties of N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine?
N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 229.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 79730381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).