2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C12H14N4O4S — CID 120698974

IUPAC2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOCc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4S/c1-20-7-8-2-3-21-11(8)12(19)13-4-9-5-16(15-14-9)6-10(17)18/h2-3,5H,4,6-7H2,1H3,(H,13,19)(H,17,18)
InChIKeyMSBADQUYUATRDU-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.50
Rot. Bonds7

About 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698974) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698974
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCOCc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4S/c1-20-7-8-2-3-21-11(8)12(19)13-4-9-5-16(15-14-9)6-10(17)18/h2-3,5H,4,6-7H2,1H3,(H,13,19)(H,17,18)
InChIKeyMSBADQUYUATRDU-UHFFFAOYSA-N
XLogP0.50
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719
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2-[4-[[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458633
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
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2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid
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2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458123
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698974) is 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid is COCc1ccsc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is MSBADQUYUATRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-20-7-8-2-3-21-11(8)12(19)13-4-9-5-16(15-14-9)6-10(17)18/h2-3,5H,4,6-7H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 310.34 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(methoxymethyl)thiophene-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).