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

C11H15N5O4S — CID 43465364

IUPAC2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H15N5O4S/c17-8(13-4-10(19)20)3-12-9(18)5-21-11-15-14-6-16(11)7-1-2-7/h6-7H,1-5H2,(H,12,18)(H,13,17)(H,19,20)
InChIKeyXRTVBPCZBYYUMO-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.98
Rot. Bonds8

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

2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 43465364) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid
PubChem CID43465364
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H15N5O4S/c17-8(13-4-10(19)20)3-12-9(18)5-21-11-15-14-6-16(11)7-1-2-7/h6-7H,1-5H2,(H,12,18)(H,13,17)(H,19,20)
InChIKeyXRTVBPCZBYYUMO-UHFFFAOYSA-N
XLogP-0.98
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8386602
N-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8386608
N-cyclopropyl-2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8601346
N-cyclopropyl-2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9378503
N-cyclopropyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379440
N-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 9379484
(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide
CID 9379495
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9379497
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 41306397
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 41306970
4-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
CID 41307135
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid (CID 43465364) is 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is XRTVBPCZBYYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c17-8(13-4-10(19)20)3-12-9(18)5-21-11-15-14-6-16(11)7-1-2-7/h6-7H,1-5H2,(H,12,18)(H,13,17)(H,19,20).
What are the key properties of 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 313.34 g/mol, XLogP of -0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).