N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine

C13H17N5 — CID 79731313

IUPACN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine
SMILESCc1nc(-c2cccc(NC3CCNC3)c2)n[nH]1
InChIInChI=1S/C13H17N5/c1-9-15-13(18-17-9)10-3-2-4-11(7-10)16-12-5-6-14-8-12/h2-4,7,12,14,16H,5-6,8H2,1H3,(H,15,17,18)
InChIKeyJDVWJPUCIMKZEW-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.55
Rot. Bonds3

About N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine (PubChem CID 79731313) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine
PubChem CID79731313
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine
SMILESCc1nc(-c2cccc(NC3CCNC3)c2)n[nH]1
InChIInChI=1S/C13H17N5/c1-9-15-13(18-17-9)10-3-2-4-11(7-10)16-12-5-6-14-8-12/h2-4,7,12,14,16H,5-6,8H2,1H3,(H,15,17,18)
InChIKeyJDVWJPUCIMKZEW-UHFFFAOYSA-N
XLogP1.55
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine (CID 79731313) is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine is Cc1nc(-c2cccc(NC3CCNC3)c2)n[nH]1.
What is the InChIKey of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is JDVWJPUCIMKZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9-15-13(18-17-9)10-3-2-4-11(7-10)16-12-5-6-14-8-12/h2-4,7,12,14,16H,5-6,8H2,1H3,(H,15,17,18).
What are the key properties of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine?
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 243.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 79731313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).