2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid

C9H14N4O2S — CID 63033404

IUPAC2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
SMILESO=C(O)C(CCSc1ncn[nH]1)NC1CC1
InChIInChI=1S/C9H14N4O2S/c14-8(15)7(12-6-1-2-6)3-4-16-9-10-5-11-13-9/h5-7,12H,1-4H2,(H,14,15)(H,10,11,13)
InChIKeyAXLMUFVEBOLYMX-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.49
Rot. Bonds7

About 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid

2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid (PubChem CID 63033404) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
PubChem CID63033404
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
SMILESO=C(O)C(CCSc1ncn[nH]1)NC1CC1
InChIInChI=1S/C9H14N4O2S/c14-8(15)7(12-6-1-2-6)3-4-16-9-10-5-11-13-9/h5-7,12H,1-4H2,(H,14,15)(H,10,11,13)
InChIKeyAXLMUFVEBOLYMX-UHFFFAOYSA-N
XLogP0.49
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(r)-S-(1,2,4-triazol-3-yl)cysteine
CID 9877578
2-amino-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 9877577
ethyl 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 55143202
2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61932487
2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61932692
2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61932693
2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61932694
2-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61932695
methyl 2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 61932901
ethyl 2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 61933102
methyl 2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 61933104
ethyl 2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 61933105

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid (CID 63033404) is 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid is O=C(O)C(CCSc1ncn[nH]1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid?
The InChIKey is AXLMUFVEBOLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c14-8(15)7(12-6-1-2-6)3-4-16-9-10-5-11-13-9/h5-7,12H,1-4H2,(H,14,15)(H,10,11,13).
What are the key properties of 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid?
2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid is sourced from PubChem (CID 63033404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).