5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione

C6H11N3OS — CID 104602128

IUPAC5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(CCCO)nc1=S
InChIInChI=1S/C6H11N3OS/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11)
InChIKeyFXOXUSVMAOZDLH-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.40
Rot. Bonds3

About 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104602128) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104602128
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(CCCO)nc1=S
InChIInChI=1S/C6H11N3OS/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11)
InChIKeyFXOXUSVMAOZDLH-UHFFFAOYSA-N
XLogP0.40
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
CID 104602117
5-[(3-ethoxycyclobutyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
CID 103164464
5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601805
3-(4,6-difluoro-1H-benzimidazol-2-yl)propan-1-ol
CID 81463474
3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride
CID 52997055
3-(5-propyl-1H-1,2,4-triazol-3-yl)propan-1-ol
CID 79200093
3-(2-ethyl-5-methyl-1H-imidazol-4-yl)propan-1-ol
CID 55265936
4-(3-hydroxypropyl)-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
CID 117225008
3-(5-ethoxy-1H-imidazo[4,5-b]pyridin-2-yl)propan-1-ol
CID 79815532
3-(6-amino-1H-benzimidazol-2-yl)propan-1-ol
CID 3096134
3-(6-bromo-1H-benzimidazol-2-yl)propan-1-ol
CID 4162826
2-(3-hydroxypropyl)-4-methoxy-5-methyl-1H-pyrimidin-6-one
CID 105451369

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104602128) is 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(CCCO)nc1=S.
What is the InChIKey of 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is FXOXUSVMAOZDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11).
What are the key properties of 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 173.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).