N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide

C20H20FN5O — CID 176762078

IUPACN'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
SMILESCOc1cccc(-c2n[nH]c(C3CC3Cc3ccc(F)cc3)n2)c1/N=C/N
InChIInChI=1S/C20H20FN5O/c1-27-17-4-2-3-15(18(17)23-11-22)19-24-20(26-25-19)16-10-13(16)9-12-5-7-14(21)8-6-12/h2-8,11,13,16H,9-10H2,1H3,(H2,22,23)(H,24,25,26)
InChIKeySHMXUXYHDROQCM-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.58
Rot. Bonds6

About N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide

N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide (PubChem CID 176762078) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
PubChem CID176762078
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC NameN'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide
SMILESCOc1cccc(-c2n[nH]c(C3CC3Cc3ccc(F)cc3)n2)c1/N=C/N
InChIInChI=1S/C20H20FN5O/c1-27-17-4-2-3-15(18(17)23-11-22)19-24-20(26-25-19)16-10-13(16)9-12-5-7-14(21)8-6-12/h2-8,11,13,16H,9-10H2,1H3,(H2,22,23)(H,24,25,26)
InChIKeySHMXUXYHDROQCM-UHFFFAOYSA-N
XLogP3.58
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The IUPAC name of N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide (CID 176762078) is N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide.
What is the SMILES notation for N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The canonical SMILES for N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide is COc1cccc(-c2n[nH]c(C3CC3Cc3ccc(F)cc3)n2)c1/N=C/N.
What is the InChIKey of N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
The InChIKey is SHMXUXYHDROQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-27-17-4-2-3-15(18(17)23-11-22)19-24-20(26-25-19)16-10-13(16)9-12-5-7-14(21)8-6-12/h2-8,11,13,16H,9-10H2,1H3,(H2,22,23)(H,24,25,26).
What are the key properties of N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide?
N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide has a molecular weight of 365.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[5-[2-[(4-fluorophenyl)methyl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-6-methoxyphenyl]methanimidamide is sourced from PubChem (CID 176762078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).