trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide

C18H17FN4O2 — CID 167966239

IUPACtrans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2C[C@H]2c2ccco2)n(-c2ccc(F)cc2C)n1
InChIInChI=1S/C18H17FN4O2/c1-10-8-12(19)5-6-15(10)23-18(20-11(2)22-23)21-17(24)14-9-13(14)16-4-3-7-25-16/h3-8,13-14H,9H2,1-2H3,(H,20,21,22,24)/t13-,14-/m1/s1
InChIKeyCISCFQOVHCCOJA-ZIAGYGMSSA-N
MW340.36 g/mol
LogP3.36
Rot. Bonds4

About trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide (PubChem CID 167966239) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide
PubChem CID167966239
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Nametrans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2C[C@H]2c2ccco2)n(-c2ccc(F)cc2C)n1
InChIInChI=1S/C18H17FN4O2/c1-10-8-12(19)5-6-15(10)23-18(20-11(2)22-23)21-17(24)14-9-13(14)16-4-3-7-25-16/h3-8,13-14H,9H2,1-2H3,(H,20,21,22,24)/t13-,14-/m1/s1
InChIKeyCISCFQOVHCCOJA-ZIAGYGMSSA-N
XLogP3.36
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide (CID 167966239) is trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide is Cc1nc(NC(=O)[C@@H]2C[C@H]2c2ccco2)n(-c2ccc(F)cc2C)n1.
What is the InChIKey of trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is CISCFQOVHCCOJA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-10-8-12(19)5-6-15(10)23-18(20-11(2)22-23)21-17(24)14-9-13(14)16-4-3-7-25-16/h3-8,13-14H,9H2,1-2H3,(H,20,21,22,24)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167966239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).