N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide

C18H20Cl2N4O2 — CID 97263905

IUPACN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1n[nH]c(C2CC2)n1
InChIInChI=1S/C18H20Cl2N4O2/c1-17(2,15(25)22-16-21-14(23-24-16)11-3-4-11)26-12-7-5-10(6-8-12)13-9-18(13,19)20/h5-8,11,13H,3-4,9H2,1-2H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyKQDXAWLZSGSEKH-ZDUSSCGKSA-N
MW395.29 g/mol
LogP4.14
Rot. Bonds6

About N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide

N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide (PubChem CID 97263905) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
PubChem CID97263905
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC NameN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1n[nH]c(C2CC2)n1
InChIInChI=1S/C18H20Cl2N4O2/c1-17(2,15(25)22-16-21-14(23-24-16)11-3-4-11)26-12-7-5-10(6-8-12)13-9-18(13,19)20/h5-8,11,13H,3-4,9H2,1-2H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyKQDXAWLZSGSEKH-ZDUSSCGKSA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide?
The IUPAC name of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide (CID 97263905) is N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide?
The canonical SMILES for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide is CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1n[nH]c(C2CC2)n1.
What is the InChIKey of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide?
The InChIKey is KQDXAWLZSGSEKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-17(2,15(25)22-16-21-14(23-24-16)11-3-4-11)26-12-7-5-10(6-8-12)13-9-18(13,19)20/h5-8,11,13H,3-4,9H2,1-2H3,(H2,21,22,23,24,25)/t13-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide?
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide has a molecular weight of 395.29 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide is sourced from PubChem (CID 97263905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).