N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide

C22H23N5O2S — CID 56537603

IUPACN-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C22H23N5O2S/c28-20(23-14-19-25-26-22(30)27(19)17-11-12-17)13-18(15-7-3-1-4-8-15)24-21(29)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,28)(H,24,29)(H,26,30)
InChIKeyMNQNTBOSRXTCJA-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.45
Rot. Bonds8

About N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 56537603) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID56537603
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C22H23N5O2S/c28-20(23-14-19-25-26-22(30)27(19)17-11-12-17)13-18(15-7-3-1-4-8-15)24-21(29)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,28)(H,24,29)(H,26,30)
InChIKeyMNQNTBOSRXTCJA-UHFFFAOYSA-N
XLogP3.45
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
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-(difluoromethoxy)benzamide
CID 99805745
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99123445
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
CID 56576153
N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 120945393
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56537602
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
CID 56546858
4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
2-[[(3-benzamido-3-phenylpropanoyl)amino]methyl]-3-cyclopropylpropanoic acid
CID 166240795

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide (CID 56537603) is N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide is O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is MNQNTBOSRXTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-20(23-14-19-25-26-22(30)27(19)17-11-12-17)13-18(15-7-3-1-4-8-15)24-21(29)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,28)(H,24,29)(H,26,30).
What are the key properties of N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 421.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 56537603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).