2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide

C12H15N5OS — CID 43712450

IUPAC2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N5OS/c1-2-10(13)11(18)16-8-3-5-9(6-4-8)19-12-14-7-15-17-12/h3-7,10H,2,13H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyBOJYHLCTDZLRQN-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.63
Rot. Bonds5

About 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide

2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide (PubChem CID 43712450) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
PubChem CID43712450
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N5OS/c1-2-10(13)11(18)16-8-3-5-9(6-4-8)19-12-14-7-15-17-12/h3-7,10H,2,13H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyBOJYHLCTDZLRQN-UHFFFAOYSA-N
XLogP1.63
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
CID 103928924
2-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 115588518
5-amino-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]pentanamide
CID 104684120
2-(ethylamino)-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 62831973
3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 113385200
2-(1-aminocyclobutyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]acetamide
CID 79843560
N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]thiophene-2-carboxamide
CID 60779860
(1R)-1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938082
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
N-heptan-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729172
3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
CID 79557372

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The IUPAC name of 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide (CID 43712450) is 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide.
What is the SMILES notation for 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The canonical SMILES for 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide is CCC(N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The InChIKey is BOJYHLCTDZLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-2-10(13)11(18)16-8-3-5-9(6-4-8)19-12-14-7-15-17-12/h3-7,10H,2,13H2,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide has a molecular weight of 277.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 43712450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).