2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid

C13H12ClN3O2 — CID 117445136

IUPAC2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(-n3cncn3)c(Cl)c2)CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-5-9(13(3-4-13)6-12(18)19)1-2-11(10)17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2,(H,18,19)
InChIKeyDCOWJBVHWRTIEV-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.43
Rot. Bonds4

About 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid

2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid (PubChem CID 117445136) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
PubChem CID117445136
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(-n3cncn3)c(Cl)c2)CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-5-9(13(3-4-13)6-12(18)19)1-2-11(10)17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2,(H,18,19)
InChIKeyDCOWJBVHWRTIEV-UHFFFAOYSA-N
XLogP2.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-4-pyrazol-1-ylphenyl)cyclopropyl]acetic acid
CID 117443366
[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentyl]methanamine
CID 117443432
2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
CID 117359674
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
1-[2-chloro-4-(2-methylpyrrolidin-2-yl)phenyl]-1,2,4-triazole
CID 117411502
3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117420645
2-[1-[3-chloro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117389821
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 53367715
2-[1-(3-chloro-4-cyclobutyloxyphenyl)cyclopropyl]acetic acid
CID 117450821
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8025189
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid (CID 117445136) is 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(-n3cncn3)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The InChIKey is DCOWJBVHWRTIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-5-9(13(3-4-13)6-12(18)19)1-2-11(10)17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2,(H,18,19).
What are the key properties of 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid has a molecular weight of 277.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117445136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).