N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C12H21N5 — CID 82853559

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESc1n[nH]c(CCCNC2CCN3CCCC23)n1
InChIInChI=1S/C12H21N5/c1(4-12-14-9-15-16-12)6-13-10-5-8-17-7-2-3-11(10)17/h9-11,13H,1-8H2,(H,14,15,16)
InChIKeyBJYJXVSZLIGERS-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.56
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853559) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853559
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESc1n[nH]c(CCCNC2CCN3CCCC23)n1
InChIInChI=1S/C12H21N5/c1(4-12-14-9-15-16-12)6-13-10-5-8-17-7-2-3-11(10)17/h9-11,13H,1-8H2,(H,14,15,16)
InChIKeyBJYJXVSZLIGERS-UHFFFAOYSA-N
XLogP0.56
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853646
N-(3-pyrrolidin-1-ylpropyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967685
3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64745827
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 103561977
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 64548240
4-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]phenol
CID 82853823
N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexanesulfonamide
CID 64531690
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
N-[2-(azepan-1-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853999
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853559) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is c1n[nH]c(CCCNC2CCN3CCCC23)n1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is BJYJXVSZLIGERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1(4-12-14-9-15-16-12)6-13-10-5-8-17-7-2-3-11(10)17/h9-11,13H,1-8H2,(H,14,15,16).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 235.33 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).