1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol

C15H19N3O2S — CID 110883033

IUPAC1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CSc2nncn2C2CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-11-3-2-4-14(7-11)20-8-13(19)9-21-15-17-16-10-18(15)12-5-6-12/h2-4,7,10,12-13,19H,5-6,8-9H2,1H3
InChIKeyLJEPNOWHHLAQSQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.45
Rot. Bonds7

About 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 110883033) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID110883033
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CSc2nncn2C2CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-11-3-2-4-14(7-11)20-8-13(19)9-21-15-17-16-10-18(15)12-5-6-12/h2-4,7,10,12-13,19H,5-6,8-9H2,1H3
InChIKeyLJEPNOWHHLAQSQ-UHFFFAOYSA-N
XLogP2.45
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 52503254
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 78661775
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
(2R)-4-cyclopentyl-1-(3-methylphenoxy)butan-2-ol
CID 161303338
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol (CID 110883033) is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CSc2nncn2C2CC2)c1.
What is the InChIKey of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is LJEPNOWHHLAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-3-2-4-14(7-11)20-8-13(19)9-21-15-17-16-10-18(15)12-5-6-12/h2-4,7,10,12-13,19H,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 305.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 110883033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).