trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

C17H20F2N4OS — CID 99294319

IUPACtrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(C)n1c(CCNC(=O)[C@H]2C[C@@H]2c2c(F)cccc2F)n[nH]c1=S
InChIInChI=1S/C17H20F2N4OS/c1-9(2)23-14(21-22-17(23)25)6-7-20-16(24)11-8-10(11)15-12(18)4-3-5-13(15)19/h3-5,9-11H,6-8H2,1-2H3,(H,20,24)(H,22,25)/t10-,11-/m0/s1
InChIKeyWKLOJEHSBIDOIP-QWRGUYRKSA-N
MW366.44 g/mol
LogP3.26
Rot. Bonds6

About trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 99294319) has the molecular formula C17H20F2N4OS and a molecular weight of 366.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID99294319
Molecular FormulaC17H20F2N4OS
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(C)n1c(CCNC(=O)[C@H]2C[C@@H]2c2c(F)cccc2F)n[nH]c1=S
InChIInChI=1S/C17H20F2N4OS/c1-9(2)23-14(21-22-17(23)25)6-7-20-16(24)11-8-10(11)15-12(18)4-3-5-13(15)19/h3-5,9-11H,6-8H2,1-2H3,(H,20,24)(H,22,25)/t10-,11-/m0/s1
InChIKeyWKLOJEHSBIDOIP-QWRGUYRKSA-N
XLogP3.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.26
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-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (CID 99294319) is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is CC(C)n1c(CCNC(=O)[C@H]2C[C@@H]2c2c(F)cccc2F)n[nH]c1=S.
What is the InChIKey of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is WKLOJEHSBIDOIP-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20F2N4OS/c1-9(2)23-14(21-22-17(23)25)6-7-20-16(24)11-8-10(11)15-12(18)4-3-5-13(15)19/h3-5,9-11H,6-8H2,1-2H3,(H,20,24)(H,22,25)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 99294319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).