trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

C14H15FN4OS — CID 95174080

IUPACtrans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1c(CNC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C14H15FN4OS/c1-19-12(17-18-14(19)21)7-16-13(20)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-11H,6-7H2,1H3,(H,16,20)(H,18,21)/t10-,11+/m1/s1
InChIKeyQNJGCDFEDJFUDT-MNOVXSKESA-N
MW306.37 g/mol
LogP2.04
Rot. Bonds4

About trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 95174080) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID95174080
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Nametrans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1c(CNC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C14H15FN4OS/c1-19-12(17-18-14(19)21)7-16-13(20)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-11H,6-7H2,1H3,(H,16,20)(H,18,21)/t10-,11+/m1/s1
InChIKeyQNJGCDFEDJFUDT-MNOVXSKESA-N
XLogP2.04
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 95174080) is trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is Cn1c(CNC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is QNJGCDFEDJFUDT-MNOVXSKESA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-19-12(17-18-14(19)21)7-16-13(20)11-6-10(11)8-3-2-4-9(15)5-8/h2-5,10-11H,6-7H2,1H3,(H,16,20)(H,18,21)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-fluorophenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95174080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).