2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C20H21N5OS — CID 78811996

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESNn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5OS/c21-25-18(16-11-5-2-6-12-16)22-23-20(25)27-17(15-9-3-1-4-10-15)19(26)24-13-7-8-14-24/h1-6,9-12,17H,7-8,13-14,21H2
InChIKeyMQZYLWJWNZWSGS-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.11
Rot. Bonds5

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 78811996) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID78811996
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESNn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H21N5OS/c21-25-18(16-11-5-2-6-12-16)22-23-20(25)27-17(15-9-3-1-4-10-15)19(26)24-13-7-8-14-24/h1-6,9-12,17H,7-8,13-14,21H2
InChIKeyMQZYLWJWNZWSGS-UHFFFAOYSA-N
XLogP3.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
(2S)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41119404
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334173
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24559266
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40791553
(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7736862
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 42886339
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 40520652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 78811996) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is Nn1c(SC(C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is MQZYLWJWNZWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c21-25-18(16-11-5-2-6-12-16)22-23-20(25)27-17(15-9-3-1-4-10-15)19(26)24-13-7-8-14-24/h1-6,9-12,17H,7-8,13-14,21H2.
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 379.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78811996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).