2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide

C12H16N6OS — CID 105352433

IUPAC2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N6OS/c1-7(10(19)16-14)9-4-2-8(3-5-9)6-20-12-15-11(13)17-18-12/h2-5,7H,6,14H2,1H3,(H,16,19)(H3,13,15,17,18)
InChIKeyIACXCHGXOMPDNK-UHFFFAOYSA-N
MW292.37 g/mol
LogP0.77
Rot. Bonds5

About 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide

2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide (PubChem CID 105352433) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide.

Molecular Properties

Compound Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
PubChem CID105352433
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H16N6OS/c1-7(10(19)16-14)9-4-2-8(3-5-9)6-20-12-15-11(13)17-18-12/h2-5,7H,6,14H2,1H3,(H,16,19)(H3,13,15,17,18)
InChIKeyIACXCHGXOMPDNK-UHFFFAOYSA-N
XLogP0.77
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
2-[4-(ethylsulfanylmethyl)phenyl]propanehydrazide
CID 105352360
2-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352324
2-[4-(pyrazin-2-ylsulfanylmethyl)phenyl]propanehydrazide
CID 105352320
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
CID 79404938
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698612
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352546
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
2-[4-(pentylsulfanylmethyl)phenyl]propanehydrazide
CID 107760947
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-[4-(methoxymethyl)phenyl]propanehydrazide
CID 105351367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide?
The IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide (CID 105352433) is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide.
What is the SMILES notation for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide?
The canonical SMILES for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide is CC(C(=O)NN)c1ccc(CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide?
The InChIKey is IACXCHGXOMPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-7(10(19)16-14)9-4-2-8(3-5-9)6-20-12-15-11(13)17-18-12/h2-5,7H,6,14H2,1H3,(H,16,19)(H3,13,15,17,18).
What are the key properties of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide?
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide has a molecular weight of 292.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide is sourced from PubChem (CID 105352433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).