trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide

C17H16N4O2 — CID 97204304

IUPACtrans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccco2)c1
InChIInChI=1S/C17H16N4O2/c1-21-10-18-20-16(21)11-4-2-5-12(8-11)19-17(22)14-9-13(14)15-6-3-7-23-15/h2-8,10,13-14H,9H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyZCVWIXDQWXDALR-KBPBESRZSA-N
MW308.34 g/mol
LogP2.82
Rot. Bonds4

About trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 97204304) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID97204304
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Nametrans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccco2)c1
InChIInChI=1S/C17H16N4O2/c1-21-10-18-20-16(21)11-4-2-5-12(8-11)19-17(22)14-9-13(14)15-6-3-7-23-15/h2-8,10,13-14H,9H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyZCVWIXDQWXDALR-KBPBESRZSA-N
XLogP2.82
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide (CID 97204304) is trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide is Cn1cnnc1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccco2)c1.
What is the InChIKey of trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ZCVWIXDQWXDALR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-21-10-18-20-16(21)11-4-2-5-12(8-11)19-17(22)14-9-13(14)15-6-3-7-23-15/h2-8,10,13-14H,9H2,1H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(furan-2-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97204304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).