cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

C13H12F2N4O2 — CID 136692944

IUPACcis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N4O2/c14-9-2-1-6(3-10(9)15)7-4-8(7)12(20)16-5-11-17-13(21)19-18-11/h1-3,7-8H,4-5H2,(H,16,20)(H2,17,18,19,21)/t7-,8-/m0/s1
InChIKeyCIXCNWUGOGGIPB-YUMQZZPRSA-N
MW294.26 g/mol
LogP0.80
Rot. Bonds4

About cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 136692944) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID136692944
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namecis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N4O2/c14-9-2-1-6(3-10(9)15)7-4-8(7)12(20)16-5-11-17-13(21)19-18-11/h1-3,7-8H,4-5H2,(H,16,20)(H2,17,18,19,21)/t7-,8-/m0/s1
InChIKeyCIXCNWUGOGGIPB-YUMQZZPRSA-N
XLogP0.80
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 154876523
2-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119433012
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
2-(3,4-difluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 71863788
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide
CID 120831797
trans-(1S,2S)-2-(3,4-difluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 99805849
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120831796
N-(3-amino-2-methylpropyl)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119997140
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 86903374
trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 95760745
cis-(1R,2S)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 124562405

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 136692944) is cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is CIXCNWUGOGGIPB-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c14-9-2-1-6(3-10(9)15)7-4-8(7)12(20)16-5-11-17-13(21)19-18-11/h1-3,7-8H,4-5H2,(H,16,20)(H2,17,18,19,21)/t7-,8-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 294.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3,4-difluorophenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136692944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).