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

C12H18N4O3S — CID 43092998

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-7(2)10(11(18)19)14-9(17)5-20-12-15-13-6-16(12)8-3-4-8/h6-8,10H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPEKLONVAZCXQRW-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.93
Rot. Bonds7

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

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 43092998) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID43092998
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-7(2)10(11(18)19)14-9(17)5-20-12-15-13-6-16(12)8-3-4-8/h6-8,10H,3-5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyPEKLONVAZCXQRW-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801252
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107300528
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770898
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 16619960
(2S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61172904
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17455496
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 114618581
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 43417624
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxycyclohexyl)acetamide
CID 43394599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid (CID 43092998) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PEKLONVAZCXQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7(2)10(11(18)19)14-9(17)5-20-12-15-13-6-16(12)8-3-4-8/h6-8,10H,3-5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 298.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 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]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).