(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

C16H16N4OS2 — CID 124848532

IUPAC(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESC[C@@H](CCC#N)Sc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C16H16N4OS2/c1-12(5-2-8-17)23-16-19-18-15(14-7-4-10-22-14)20(16)11-13-6-3-9-21-13/h3-4,6-7,9-10,12H,2,5,11H2,1H3/t12-/m0/s1
InChIKeyMZVJCVZJNRUFIF-LBPRGKRZSA-N
MW344.46 g/mol
LogP4.43
Rot. Bonds7

About (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 124848532) has the molecular formula C16H16N4OS2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID124848532
Molecular FormulaC16H16N4OS2
Molecular Weight344.46 g/mol
Exact Mass344.08
IUPAC Name(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESC[C@@H](CCC#N)Sc1nnc(-c2cccs2)n1Cc1ccco1
InChIInChI=1S/C16H16N4OS2/c1-12(5-2-8-17)23-16-19-18-15(14-7-4-10-22-14)20(16)11-13-6-3-9-21-13/h3-4,6-7,9-10,12H,2,5,11H2,1H3/t12-/m0/s1
InChIKeyMZVJCVZJNRUFIF-LBPRGKRZSA-N
XLogP4.43
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile with MolForge

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Related Compounds

(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7549290
4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 99624382
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2043585
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541235
4-ethyl-5-fluoro-6-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420901
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
N-(4-bromo-3-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040686
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
N-benzyl-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18076072

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 124848532) is (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is C[C@@H](CCC#N)Sc1nnc(-c2cccs2)n1Cc1ccco1.
What is the InChIKey of (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is MZVJCVZJNRUFIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-12(5-2-8-17)23-16-19-18-15(14-7-4-10-22-14)20(16)11-13-6-3-9-21-13/h3-4,6-7,9-10,12H,2,5,11H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 344.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 124848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).