N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H23N5OS — CID 1017372

IUPACN-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12
InChIInChI=1S/C19H23N5OS/c1-19(2,3)22-17(25)12-26-18-23-20-13-24(18)21-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,21H,11-12H2,1-3H3,(H,22,25)
InChIKeyOHJUXWRWOMJHQW-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.18
Rot. Bonds6

About N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017372) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017372
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC NameN-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12
InChIInChI=1S/C19H23N5OS/c1-19(2,3)22-17(25)12-26-18-23-20-13-24(18)21-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,21H,11-12H2,1-3H3,(H,22,25)
InChIKeyOHJUXWRWOMJHQW-UHFFFAOYSA-N
XLogP3.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017372) is N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12.
What is the InChIKey of N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OHJUXWRWOMJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-19(2,3)22-17(25)12-26-18-23-20-13-24(18)21-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,21H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).