(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide

C12H18N6OS — CID 126436301

IUPAC(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
SMILESCc1nccn1[C@@H](C)CC(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C12H18N6OS/c1-9(18-5-3-13-10(18)2)7-11(19)14-4-6-20-12-8-15-17-16-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,19)(H,15,16,17)/t9-/m0/s1
InChIKeyZNRBBJCVMPCHJZ-VIFPVBQESA-N
MW294.38 g/mol
LogP1.17
Rot. Bonds7

About (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide

(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide (PubChem CID 126436301) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
PubChem CID126436301
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
SMILESCc1nccn1[C@@H](C)CC(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C12H18N6OS/c1-9(18-5-3-13-10(18)2)7-11(19)14-4-6-20-12-8-15-17-16-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,19)(H,15,16,17)/t9-/m0/s1
InChIKeyZNRBBJCVMPCHJZ-VIFPVBQESA-N
XLogP1.17
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-ylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
CID 72918314
(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide
CID 125162758
3-(2-methylimidazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]butanamide
CID 91840007
(3R)-3-(2-methylimidazol-1-yl)butanoate
CID 6940829
(3S)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-(2-methylimidazol-1-yl)butanamide
CID 125166525
2-(2-methyl-1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
CID 90653269
3-(2-methylimidazol-1-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 118779507
1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 70733358
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885
ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
CID 50962383
1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 118761759

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide?
The IUPAC name of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide (CID 126436301) is (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide.
What is the SMILES notation for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide?
The canonical SMILES for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide is Cc1nccn1[C@@H](C)CC(=O)NCCSc1cn[nH]n1.
What is the InChIKey of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide?
The InChIKey is ZNRBBJCVMPCHJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N6OS/c1-9(18-5-3-13-10(18)2)7-11(19)14-4-6-20-12-8-15-17-16-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,14,19)(H,15,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide?
(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide has a molecular weight of 294.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 126436301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).