benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium

C15H14ClN5OSY-2 — CID 159128422

IUPACbenzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium
SMILESCc1[c-]c(Cl)cc(Nc2n[nH]c(N)n2)c1.O=S.[Y].[c-]1ccccc1
InChIInChI=1S/C9H9ClN5.C6H5.OS.Y/c1-5-2-6(10)4-7(3-5)12-9-13-8(11)14-15-9;1-2-4-6-5-3-1;1-2;/h3-4H,1H3,(H4,11,12,13,14,15);1-5H;;/q2*-1;;
InChIKeyDQXJMSGXAPTJNN-UHFFFAOYSA-N
MW436.74 g/mol
LogP3.04
Rot. Bonds2

About benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium

benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium (PubChem CID 159128422) has the molecular formula C15H14ClN5OSY-2 and a molecular weight of 436.74 g/mol. Its IUPAC name is benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium.

Molecular Properties

Compound Namebenzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium
PubChem CID159128422
Molecular FormulaC15H14ClN5OSY-2
Molecular Weight436.74 g/mol
Exact Mass435.97
IUPAC Namebenzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium
SMILESCc1[c-]c(Cl)cc(Nc2n[nH]c(N)n2)c1.O=S.[Y].[c-]1ccccc1
InChIInChI=1S/C9H9ClN5.C6H5.OS.Y/c1-5-2-6(10)4-7(3-5)12-9-13-8(11)14-15-9;1-2-4-6-5-3-1;1-2;/h3-4H,1H3,(H4,11,12,13,14,15);1-5H;;/q2*-1;;
InChIKeyDQXJMSGXAPTJNN-UHFFFAOYSA-N
XLogP3.04
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049089
3-N-(2-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049090
3-N-(5-methylcyclopenta-1,4-dien-1-yl)-1H-1,2,4-triazole-3,5-diamine
CID 158049091

Frequently Asked Questions

What is the IUPAC name of benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium?
The IUPAC name of benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium (CID 159128422) is benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium.
What is the SMILES notation for benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium?
The canonical SMILES for benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium is Cc1[c-]c(Cl)cc(Nc2n[nH]c(N)n2)c1.O=S.[Y].[c-]1ccccc1.
What is the InChIKey of benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium?
The InChIKey is DQXJMSGXAPTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN5.C6H5.OS.Y/c1-5-2-6(10)4-7(3-5)12-9-13-8(11)14-15-9;1-2-4-6-5-3-1;1-2;/h3-4H,1H3,(H4,11,12,13,14,15);1-5H;;/q2*-1;;.
What are the key properties of benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium?
benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium has a molecular weight of 436.74 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-N-(3-chloro-5-methylbenzene-4-id-1-yl)-1H-1,2,4-triazole-3,5-diamine;sulfur monoxide;yttrium is sourced from PubChem (CID 159128422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).