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

C17H26N6OS — CID 1017371

IUPACN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H26N6OS/c1-17(2,3)20-15(24)11-25-16-21-18-12-23(16)19-10-13-6-8-14(9-7-13)22(4)5/h6-9,12,19H,10-11H2,1-5H3,(H,20,24)
InChIKeyVJGJXJFJMCTLFS-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.09
Rot. Bonds7

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

N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017371) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017371
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC NameN-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H26N6OS/c1-17(2,3)20-15(24)11-25-16-21-18-12-23(16)19-10-13-6-8-14(9-7-13)22(4)5/h6-9,12,19H,10-11H2,1-5H3,(H,20,24)
InChIKeyVJGJXJFJMCTLFS-UHFFFAOYSA-N
XLogP2.09
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.09
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]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017371) is N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)c1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VJGJXJFJMCTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-17(2,3)20-15(24)11-25-16-21-18-12-23(16)19-10-13-6-8-14(9-7-13)22(4)5/h6-9,12,19H,10-11H2,1-5H3,(H,20,24).
What are the key properties of N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[[4-(dimethylamino)phenyl]methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.09, 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]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).