N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20N6O2S — CID 16586716

IUPACN-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C20H20N6O2S/c21-12-15-5-3-6-16(11-15)22-18(27)14-29-20-24-23-19(25-8-1-2-9-25)26(20)13-17-7-4-10-28-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,22,27)
InChIKeyZANOXZJVXHZMJL-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.12
Rot. Bonds7

About N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16586716) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16586716
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C20H20N6O2S/c21-12-15-5-3-6-16(11-15)22-18(27)14-29-20-24-23-19(25-8-1-2-9-25)26(20)13-17-7-4-10-28-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,22,27)
InChIKeyZANOXZJVXHZMJL-UHFFFAOYSA-N
XLogP3.12
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680
N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586882
N-(3-cyanophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17469370
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16961469
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601420
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55847040
N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42469345
N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7816891
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24576290
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16586716) is N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZANOXZJVXHZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-12-15-5-3-6-16(11-15)22-18(27)14-29-20-24-23-19(25-8-1-2-9-25)26(20)13-17-7-4-10-28-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,22,27).
What are the key properties of N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16586716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).