(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine

C12H12ClN3OS — CID 112746613

IUPAC(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine
SMILESNC/C=C/c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H12ClN3OS/c13-9-4-1-2-5-10(9)18-8-11-15-12(17-16-11)6-3-7-14/h1-6H,7-8,14H2/b6-3+
InChIKeyJRIGJWVUTLBMOS-ZZXKWVIFSA-N
MW281.77 g/mol
LogP2.99
Rot. Bonds5

About (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine

(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine (PubChem CID 112746613) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine
PubChem CID112746613
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine
SMILESNC/C=C/c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H12ClN3OS/c13-9-4-1-2-5-10(9)18-8-11-15-12(17-16-11)6-3-7-14/h1-6H,7-8,14H2/b6-3+
InChIKeyJRIGJWVUTLBMOS-ZZXKWVIFSA-N
XLogP2.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464180
3-[(2-chlorophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 66154490
5-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66140184
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66154272
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085218
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 66152775
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 66153346

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine (CID 112746613) is (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine is NC/C=C/c1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine?
The InChIKey is JRIGJWVUTLBMOS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-9-4-1-2-5-10(9)18-8-11-15-12(17-16-11)6-3-7-14/h1-6H,7-8,14H2/b6-3+.
What are the key properties of (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine?
(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine has a molecular weight of 281.77 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine is sourced from PubChem (CID 112746613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).