2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H19N9OS — CID 32802515

IUPAC2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NC(C)C)nc(-n2cnc(SCC(N)=O)n2)n1
InChIInChI=1S/C12H19N9OS/c1-4-14-9-17-10(16-7(2)3)19-11(18-9)21-6-15-12(20-21)23-5-8(13)22/h6-7H,4-5H2,1-3H3,(H2,13,22)(H2,14,16,17,18,19)
InChIKeyMVZKUNDWQWOINW-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.28
Rot. Bonds8

About 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 32802515) has the molecular formula C12H19N9OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID32802515
Molecular FormulaC12H19N9OS
Molecular Weight337.41 g/mol
Exact Mass337.14
IUPAC Name2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NC(C)C)nc(-n2cnc(SCC(N)=O)n2)n1
InChIInChI=1S/C12H19N9OS/c1-4-14-9-17-10(16-7(2)3)19-11(18-9)21-6-15-12(20-21)23-5-8(13)22/h6-7H,4-5H2,1-3H3,(H2,13,22)(H2,14,16,17,18,19)
InChIKeyMVZKUNDWQWOINW-UHFFFAOYSA-N
XLogP0.28
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-N-ethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 32802034
methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418
6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 45133323
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841679
2-[[1-[4-(diethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802496
methyl 2-[[1-[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802381
2-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80788657
2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 977257
2-[[1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20894991
2-[[4-(ethylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanamide
CID 80787468
2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802996

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 32802515) is 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCNc1nc(NC(C)C)nc(-n2cnc(SCC(N)=O)n2)n1.
What is the InChIKey of 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MVZKUNDWQWOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N9OS/c1-4-14-9-17-10(16-7(2)3)19-11(18-9)21-6-15-12(20-21)23-5-8(13)22/h6-7H,4-5H2,1-3H3,(H2,13,22)(H2,14,16,17,18,19).
What are the key properties of 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 337.41 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 32802515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).