2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide

C18H25N5OS — CID 38669659

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C18H25N5OS/c1-3-10-22(11-14-6-4-13(2)5-7-14)16(24)12-25-18-21-20-17(19)23(18)15-8-9-15/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20)
InChIKeyKTBRCYZXGRGXGX-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.03
Rot. Bonds8

About 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (PubChem CID 38669659) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
PubChem CID38669659
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N)n1C1CC1
InChIInChI=1S/C18H25N5OS/c1-3-10-22(11-14-6-4-13(2)5-7-14)16(24)12-25-18-21-20-17(19)23(18)15-8-9-15/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20)
InChIKeyKTBRCYZXGRGXGX-UHFFFAOYSA-N
XLogP3.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 38668333
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 32670002
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7665858
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 38668932
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 8580777
N-[(4-methylphenyl)methyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 8577215
N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78815120
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 25496357
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87019730
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 112815720
N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78798952
N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 8631425

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (CID 38669659) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N)n1C1CC1.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The InChIKey is KTBRCYZXGRGXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-3-10-22(11-14-6-4-13(2)5-7-14)16(24)12-25-18-21-20-17(19)23(18)15-8-9-15/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide has a molecular weight of 359.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 38669659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).