N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide

C16H13F8N5O2S — CID 174208838

IUPACN-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide
SMILESO=CNNC1(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H13F8N5O2S/c17-16(18,19)11-5-10(6-12(7-11)32(20,21,22,23)24)14-25-8-29(27-14)4-1-13(31)15(2-3-15)28-26-9-30/h1,4-9,28H,2-3H2,(H,26,30)/b4-1-
InChIKeyIKAUZILHDQAVID-RJRFIUFISA-N
MW491.36 g/mol
LogP4.44
Rot. Bonds8

About N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide

N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide (PubChem CID 174208838) has the molecular formula C16H13F8N5O2S and a molecular weight of 491.36 g/mol. Its IUPAC name is N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide.

Molecular Properties

Compound NameN-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide
PubChem CID174208838
Molecular FormulaC16H13F8N5O2S
Molecular Weight491.36 g/mol
Exact Mass491.07
IUPAC NameN-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide
SMILESO=CNNC1(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H13F8N5O2S/c17-16(18,19)11-5-10(6-12(7-11)32(20,21,22,23)24)14-25-8-29(27-14)4-1-13(31)15(2-3-15)28-26-9-30/h1,4-9,28H,2-3H2,(H,26,30)/b4-1-
InChIKeyIKAUZILHDQAVID-RJRFIUFISA-N
XLogP4.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-propanoylprop-2-enehydrazide
CID 146270574
2-fluoro-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 169079326
(Z)-N'-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 170235954
2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 156663947
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 146270594
3,3,3-trideuterio-2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2-(trideuteriomethyl)propanehydrazide
CID 169079323
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 71493499
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 156663942

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide?
The IUPAC name of N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide (CID 174208838) is N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide.
What is the SMILES notation for N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide?
The canonical SMILES for N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide is O=CNNC1(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide?
The InChIKey is IKAUZILHDQAVID-RJRFIUFISA-N. The full InChI is InChI=1S/C16H13F8N5O2S/c17-16(18,19)11-5-10(6-12(7-11)32(20,21,22,23)24)14-25-8-29(27-14)4-1-13(31)15(2-3-15)28-26-9-30/h1,4-9,28H,2-3H2,(H,26,30)/b4-1-.
What are the key properties of N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide?
N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide has a molecular weight of 491.36 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]cyclopropyl]amino]formamide is sourced from PubChem (CID 174208838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).