5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile

C12H9F3N4OS — CID 91652132

IUPAC5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(NCc2csnn2)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)7-20-11-2-1-9(3-8(11)4-16)17-5-10-6-21-19-18-10/h1-3,6,17H,5,7H2
InChIKeyWKJQGKWRDRTTHA-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.96
Rot. Bonds5

About 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile

5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 91652132) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID91652132
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(NCc2csnn2)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)7-20-11-2-1-9(3-8(11)4-16)17-5-10-6-21-19-18-10/h1-3,6,17H,5,7H2
InChIKeyWKJQGKWRDRTTHA-UHFFFAOYSA-N
XLogP2.96
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47052792
5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47063931
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
CID 51088495
4-chloro-3-methoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 107272151
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-quinolin-8-ylacetamide
CID 55710766
4-methoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663944
3,5-dimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663863
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015275
3-chloro-4-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 43663810
6-methoxy-N-(thiadiazol-4-ylmethyl)pyridin-3-amine
CID 43663789

Frequently Asked Questions

What is the IUPAC name of 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 91652132) is 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(NCc2csnn2)ccc1OCC(F)(F)F.
What is the InChIKey of 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is WKJQGKWRDRTTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c13-12(14,15)7-20-11-2-1-9(3-8(11)4-16)17-5-10-6-21-19-18-10/h1-3,6,17H,5,7H2.
What are the key properties of 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 314.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 91652132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).