2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid

C10H14N4O3S — CID 43132287

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C10H14N4O3S/c1-13(4-9(16)17)8(15)5-18-10-12-11-6-14(10)7-2-3-7/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyPBPOCDSHDHQBSB-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.25
Rot. Bonds6

About 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid (PubChem CID 43132287) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
PubChem CID43132287
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C10H14N4O3S/c1-13(4-9(16)17)8(15)5-18-10-12-11-6-14(10)7-2-3-7/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyPBPOCDSHDHQBSB-UHFFFAOYSA-N
XLogP0.25
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[(4-cyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 16227340
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103915488
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107483080
2-[(4-Pentan-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29065377
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 41306970
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-[(4-Butan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43148553
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171654
4-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43237210
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43241062
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]acetic acid
CID 43241521

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid (CID 43132287) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid?
The InChIKey is PBPOCDSHDHQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-13(4-9(16)17)8(15)5-18-10-12-11-6-14(10)7-2-3-7/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid has a molecular weight of 270.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 43132287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).