2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H13N5O2S — CID 55204408

IUPAC2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1Cc1ccnn1C
InChIInChI=1S/C10H13N5O2S/c1-7-12-13-10(18-6-9(16)17)15(7)5-8-3-4-11-14(8)2/h3-4H,5-6H2,1-2H3,(H,16,17)
InChIKeyMQSVYSFTDOTITC-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.55
Rot. Bonds5

About 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55204408) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55204408
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1Cc1ccnn1C
InChIInChI=1S/C10H13N5O2S/c1-7-12-13-10(18-6-9(16)17)15(7)5-8-3-4-11-14(8)2/h3-4H,5-6H2,1-2H3,(H,16,17)
InChIKeyMQSVYSFTDOTITC-UHFFFAOYSA-N
XLogP0.55
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991956
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[[4-[2-(methanesulfonamido)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43546229
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114040691
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55204408) is 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1Cc1ccnn1C.
What is the InChIKey of 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MQSVYSFTDOTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-7-12-13-10(18-6-9(16)17)15(7)5-8-3-4-11-14(8)2/h3-4H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55204408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).