2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid

C5H5ClN4O2S — CID 21339614

IUPAC2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid
SMILESNc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10)
InChIKeyNHCSLZVLJAWWND-UHFFFAOYSA-N
MW220.64 g/mol
LogP0.28
Rot. Bonds3

About 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid (PubChem CID 21339614) has the molecular formula C5H5ClN4O2S and a molecular weight of 220.64 g/mol. Its IUPAC name is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid
PubChem CID21339614
Molecular FormulaC5H5ClN4O2S
Molecular Weight220.64 g/mol
Exact Mass219.98
IUPAC Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid
SMILESNc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10)
InChIKeyNHCSLZVLJAWWND-UHFFFAOYSA-N
XLogP0.28
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,6-Bis(carboxymethylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 254271
Sodium;2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetic acid
CID 24180973
2-[(4,6-Diamino-1,3,5-triazin-2-yl)sulfanyl]acetic acid
CID 407262
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid
CID 14512350
[(4-Amino-1,3,5-triazin-2-yl)thio]acetic acid
CID 25220384
3-[(4,6-Diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
CID 53241625
2-[[4-Chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 59039656
2-[[4-(Carboxymethylsulfanyl)-6-chloro-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 117931768
2-[[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methylsulfanyl]acetic acid
CID 158366249
2-[[4-chloro-6-(deuterioamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid;4,6-dichloro-N-deuterio-1,3,5-triazin-2-amine;chloride
CID 159170791
Methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate
CID 62859195
2-[(4-Chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid
CID 62859304

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid (CID 21339614) is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid is Nc1nc(Cl)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The InChIKey is NHCSLZVLJAWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN4O2S/c6-3-8-4(7)10-5(9-3)13-1-2(11)12/h1H2,(H,11,12)(H2,7,8,9,10).
What are the key properties of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid has a molecular weight of 220.64 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 21339614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).