N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H28N6OS — CID 1017363

IUPACN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C18H28N6OS/c1-13-21-22-17(26-12-16(25)20-18(2,3)4)24(13)19-11-14-7-9-15(10-8-14)23(5)6/h7-10,19H,11-12H2,1-6H3,(H,20,25)
InChIKeyKNIMIHVTKUGTFF-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.40
Rot. Bonds7

About N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017363) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017363
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC NameN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C18H28N6OS/c1-13-21-22-17(26-12-16(25)20-18(2,3)4)24(13)19-11-14-7-9-15(10-8-14)23(5)6/h7-10,19H,11-12H2,1-6H3,(H,20,25)
InChIKeyKNIMIHVTKUGTFF-UHFFFAOYSA-N
XLogP2.40
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017363) is N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KNIMIHVTKUGTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-13-21-22-17(26-12-16(25)20-18(2,3)4)24(13)19-11-14-7-9-15(10-8-14)23(5)6/h7-10,19H,11-12H2,1-6H3,(H,20,25).
What are the key properties of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 376.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).