4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline

C14H18N4 — CID 112558562

IUPAC4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
SMILESCCn1c(C)nnc1C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C14H18N4/c1-3-18-10(2)16-17-13(18)14(8-9-14)11-4-6-12(15)7-5-11/h4-7H,3,8-9,15H2,1-2H3
InChIKeyPQQNIUSROMTSIR-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.27
Rot. Bonds3

About 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline

4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline (PubChem CID 112558562) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
PubChem CID112558562
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
SMILESCCn1c(C)nnc1C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C14H18N4/c1-3-18-10(2)16-17-13(18)14(8-9-14)11-4-6-12(15)7-5-11/h4-7H,3,8-9,15H2,1-2H3
InChIKeyPQQNIUSROMTSIR-UHFFFAOYSA-N
XLogP2.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline (CID 112558562) is 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline is CCn1c(C)nnc1C1(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
The InChIKey is PQQNIUSROMTSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-3-18-10(2)16-17-13(18)14(8-9-14)11-4-6-12(15)7-5-11/h4-7H,3,8-9,15H2,1-2H3.
What are the key properties of 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline?
4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline has a molecular weight of 242.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline is sourced from PubChem (CID 112558562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).