2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H16N4O3S — CID 9180542

IUPAC2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1occc1-c1nnc(SCC(=O)O)n1/N=C\C=C\c1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-13-15(9-11-25-13)17-20-21-18(26-12-16(23)24)22(17)19-10-5-8-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,23,24)/b8-5+,19-10-
InChIKeyQDDHSNRGXGLLLF-NDFZQENZSA-N
MW368.42 g/mol
LogP3.57
Rot. Bonds7

About 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9180542) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9180542
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1occc1-c1nnc(SCC(=O)O)n1/N=C\C=C\c1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-13-15(9-11-25-13)17-20-21-18(26-12-16(23)24)22(17)19-10-5-8-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,23,24)/b8-5+,19-10-
InChIKeyQDDHSNRGXGLLLF-NDFZQENZSA-N
XLogP3.57
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[4-[(Z)-furan-2-ylmethylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180590
2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180874
2-[[4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180953
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9181050
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 135838448
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9181049
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213584
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 654349
2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2459017

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9180542) is 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1occc1-c1nnc(SCC(=O)O)n1/N=C\C=C\c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QDDHSNRGXGLLLF-NDFZQENZSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-13-15(9-11-25-13)17-20-21-18(26-12-16(23)24)22(17)19-10-5-8-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,23,24)/b8-5+,19-10-.
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 368.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9180542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).