[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine

C13H17N5 — CID 82199614

IUPAC[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(N3CCCC3)cc2)nn1
InChIInChI=1S/C13H17N5/c14-9-11-10-18(16-15-11)13-5-3-12(4-6-13)17-7-1-2-8-17/h3-6,10H,1-2,7-9,14H2
InChIKeyXXLBQXZCMAJLTE-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.33
Rot. Bonds3

About [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine

[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine (PubChem CID 82199614) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
PubChem CID82199614
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(N3CCCC3)cc2)nn1
InChIInChI=1S/C13H17N5/c14-9-11-10-18(16-15-11)13-5-3-12(4-6-13)17-7-1-2-8-17/h3-6,10H,1-2,7-9,14H2
InChIKeyXXLBQXZCMAJLTE-UHFFFAOYSA-N
XLogP1.33
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199434
[1-[4-(4-methylpiperidin-1-yl)phenyl]triazol-4-yl]methanamine
CID 82199390
[1-(4-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 178201309
[1-(4-butoxyphenyl)triazol-4-yl]methanamine
CID 82200486
[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine
CID 129168097
[4-[4-(fluoromethyl)triazol-1-yl]phenyl]methanamine
CID 83854196
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methanamine
CID 130302363
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 55029966
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505
(6-piperidin-1-ylimidazo[1,2-a]pyridin-2-yl)methanamine
CID 117099368
[(2S)-1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]methanamine
CID 95719321

Frequently Asked Questions

What is the IUPAC name of [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine (CID 82199614) is [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine is NCc1cn(-c2ccc(N3CCCC3)cc2)nn1.
What is the InChIKey of [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine?
The InChIKey is XXLBQXZCMAJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c14-9-11-10-18(16-15-11)13-5-3-12(4-6-13)17-7-1-2-8-17/h3-6,10H,1-2,7-9,14H2.
What are the key properties of [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine?
[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine has a molecular weight of 243.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82199614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).