(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

C13H15FN4S — CID 110521971

IUPAC(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C(C)C)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C13H15FN4S/c1-9(2)12-16-17-13(19-3)18(12)15-8-10-5-4-6-11(14)7-10/h4-9H,1-3H3/b15-8-
InChIKeyRLEDWTCKIJQSKG-NVNXTCNLSA-N
MW278.36 g/mol
LogP3.14
Rot. Bonds4

About (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521971) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521971
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C(C)C)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C13H15FN4S/c1-9(2)12-16-17-13(19-3)18(12)15-8-10-5-4-6-11(14)7-10/h4-9H,1-3H3/b15-8-
InChIKeyRLEDWTCKIJQSKG-NVNXTCNLSA-N
XLogP3.14
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521914
(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522034
(Z)-1-(1,2-dimethylindol-3-yl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522086
2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
CID 110521907
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-propan-2-yloxyphenyl)methanimine
CID 110521758
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
CID 4712834
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (CID 110521971) is (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is CSc1nnc(C(C)C)n1/N=C\c1cccc(F)c1.
What is the InChIKey of (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is RLEDWTCKIJQSKG-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-9(2)12-16-17-13(19-3)18(12)15-8-10-5-4-6-11(14)7-10/h4-9H,1-3H3/b15-8-.
What are the key properties of (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 278.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).