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

C12H20N4O3S — CID 43630866

IUPAC2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-4-5-9(11(18)19)14-10(17)6-20-12-15-13-7-16(12)8(2)3/h7-9H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyTVQHDRGZXVTIDO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.32
Rot. Bonds8

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

2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (PubChem CID 43630866) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
PubChem CID43630866
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-4-5-9(11(18)19)14-10(17)6-20-12-15-13-7-16(12)8(2)3/h7-9H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyTVQHDRGZXVTIDO-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 9114468
2-[[2-[[4-(3-Methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 16284535
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
Methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 18202651
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789010

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (CID 43630866) is 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is CCCC(NC(=O)CSc1nncn1C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is TVQHDRGZXVTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-5-9(11(18)19)14-10(17)6-20-12-15-13-7-16(12)8(2)3/h7-9H,4-6H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 43630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).