N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide

C21H21N5O2S — CID 56546926

IUPACN-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C21H21N5O2S/c27-19(22-12-18-24-25-21(29)26(18)17-10-11-17)13-23-20(28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,27)(H,23,28)(H,25,29)
InChIKeyCTRSYDFAPMJQLJ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.99
Rot. Bonds7

About N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide

N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 56546926) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
PubChem CID56546926
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
SMILESO=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C21H21N5O2S/c27-19(22-12-18-24-25-21(29)26(18)17-10-11-17)13-23-20(28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,27)(H,23,28)(H,25,29)
InChIKeyCTRSYDFAPMJQLJ-UHFFFAOYSA-N
XLogP2.99
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
CID 56576153
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 56537599
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56537602
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 56576469
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56547069
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
CID 56546858
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
CID 56576859

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide (CID 56546926) is N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide is O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide?
The InChIKey is CTRSYDFAPMJQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-19(22-12-18-24-25-21(29)26(18)17-10-11-17)13-23-20(28)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,27)(H,23,28)(H,25,29).
What are the key properties of N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide?
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 407.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 56546926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).