N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C10H10BrN9S — CID 80930025

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NCc2sccc2Br)nc(-n2cncn2)n1
InChIInChI=1S/C10H10BrN9S/c11-6-1-2-21-7(6)3-14-8-16-9(19-12)18-10(17-8)20-5-13-4-15-20/h1-2,4-5H,3,12H2,(H2,14,16,17,18,19)
InChIKeyHNCIHAWQDBIYQK-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.17
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80930025) has the molecular formula C10H10BrN9S and a molecular weight of 368.22 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80930025
Molecular FormulaC10H10BrN9S
Molecular Weight368.22 g/mol
Exact Mass367.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NCc2sccc2Br)nc(-n2cncn2)n1
InChIInChI=1S/C10H10BrN9S/c11-6-1-2-21-7(6)3-14-8-16-9(19-12)18-10(17-8)20-5-13-4-15-20/h1-2,4-5H,3,12H2,(H2,14,16,17,18,19)
InChIKeyHNCIHAWQDBIYQK-UHFFFAOYSA-N
XLogP1.17
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80929302
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
4-hydrazinyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80919626
N-(cyclobutylmethyl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80894340
4-hydrazinyl-N-(thian-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80929006
4-hydrazinyl-N-(3-methylsulfinylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113488474
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
5-[[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]pyrrolidin-2-one
CID 80910159
N-cyclobutyl-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80918885
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80930025) is N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is NNc1nc(NCc2sccc2Br)nc(-n2cncn2)n1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is HNCIHAWQDBIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN9S/c11-6-1-2-21-7(6)3-14-8-16-9(19-12)18-10(17-8)20-5-13-4-15-20/h1-2,4-5H,3,12H2,(H2,14,16,17,18,19).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 368.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80930025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).