N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide

C9H12N8OS — CID 10265660

IUPACN-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(-c2csc(N=C(N)N)n2)n[nH]1
InChIInChI=1S/C9H12N8OS/c1-4(18)12-2-6-14-7(17-16-6)5-3-19-9(13-5)15-8(10)11/h3H,2H2,1H3,(H,12,18)(H,14,16,17)(H4,10,11,13,15)
InChIKeyILYKDXUARMDJOM-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.53
Rot. Bonds4

About N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide

N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 10265660) has the molecular formula C9H12N8OS and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID10265660
Molecular FormulaC9H12N8OS
Molecular Weight280.32 g/mol
Exact Mass280.09
IUPAC NameN-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(-c2csc(N=C(N)N)n2)n[nH]1
InChIInChI=1S/C9H12N8OS/c1-4(18)12-2-6-14-7(17-16-6)5-3-19-9(13-5)15-8(10)11/h3H,2H2,1H3,(H,12,18)(H,14,16,17)(H4,10,11,13,15)
InChIKeyILYKDXUARMDJOM-UHFFFAOYSA-N
XLogP-0.53
TPSA147.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 10265660) is N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide is CC(=O)NCc1nc(-c2csc(N=C(N)N)n2)n[nH]1.
What is the InChIKey of N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is ILYKDXUARMDJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8OS/c1-4(18)12-2-6-14-7(17-16-6)5-3-19-9(13-5)15-8(10)11/h3H,2H2,1H3,(H,12,18)(H,14,16,17)(H4,10,11,13,15).
What are the key properties of N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 280.32 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 10265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).