(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone

C12H12N4O — CID 114692058

IUPAC(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
SMILESNC1(C(=O)c2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C12H12N4O/c13-12(6-7-12)11(17)10-8-14-15-16(10)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2
InChIKeyJWUKBQDXFUWOMY-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.94
Rot. Bonds3

About (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone

(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 114692058) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
PubChem CID114692058
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
SMILESNC1(C(=O)c2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C12H12N4O/c13-12(6-7-12)11(17)10-8-14-15-16(10)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2
InChIKeyJWUKBQDXFUWOMY-UHFFFAOYSA-N
XLogP0.94
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopentyl)-(3-phenyltriazol-4-yl)methanone
CID 114691891
(1-amino-3-methylcyclohexyl)-(3-phenyltriazol-4-yl)methanone
CID 114692082
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
CID 115806451
(3-phenyltriazol-4-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 105131202
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(3-phenyltriazol-4-yl)-(thiolan-2-yl)methanone
CID 114686100
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
CID 105131212
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone (CID 114692058) is (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone is NC1(C(=O)c2cnnn2-c2ccccc2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is JWUKBQDXFUWOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-12(6-7-12)11(17)10-8-14-15-16(10)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2.
What are the key properties of (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone?
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 228.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 114692058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).