4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

C10H11N9OS — CID 106384082

IUPAC4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCNc1nc(NCc2csc(=O)[nH]2)nc(-n2cncn2)n1
InChIInChI=1S/C10H11N9OS/c1-11-7-16-8(13-2-6-3-21-10(20)15-6)18-9(17-7)19-5-12-4-14-19/h3-5H,2H2,1H3,(H,15,20)(H2,11,13,16,17,18)
InChIKeyNFWKGPAPBVGHRQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.14
Rot. Bonds5

About 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106384082) has the molecular formula C10H11N9OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106384082
Molecular FormulaC10H11N9OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCNc1nc(NCc2csc(=O)[nH]2)nc(-n2cncn2)n1
InChIInChI=1S/C10H11N9OS/c1-11-7-16-8(13-2-6-3-21-10(20)15-6)18-9(17-7)19-5-12-4-14-19/h3-5H,2H2,1H3,(H,15,20)(H2,11,13,16,17,18)
InChIKeyNFWKGPAPBVGHRQ-UHFFFAOYSA-N
XLogP-0.14
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106384082) is 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is CNc1nc(NCc2csc(=O)[nH]2)nc(-n2cncn2)n1.
What is the InChIKey of 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NFWKGPAPBVGHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N9OS/c1-11-7-16-8(13-2-6-3-21-10(20)15-6)18-9(17-7)19-5-12-4-14-19/h3-5H,2H2,1H3,(H,15,20)(H2,11,13,16,17,18).
What are the key properties of 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 305.33 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).