2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline

C22H23N5OS — CID 143613878

IUPAC2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline
SMILESCc1ccc(NSC2=C=C=C(OC(C)C)C=C2)c(-c2nncn2C2=CCNC2)c1
InChIInChI=1S/C22H23N5OS/c1-15(2)28-18-5-7-19(8-6-18)29-26-21-9-4-16(3)12-20(21)22-25-24-14-27(22)17-10-11-23-13-17/h4-5,7,9-10,12,14-15,23,26H,11,13H2,1-3H3
InChIKeyRGSQZLCZPNJUHE-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline

2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline (PubChem CID 143613878) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline.

Molecular Properties

Compound Name2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline
PubChem CID143613878
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline
SMILESCc1ccc(NSC2=C=C=C(OC(C)C)C=C2)c(-c2nncn2C2=CCNC2)c1
InChIInChI=1S/C22H23N5OS/c1-15(2)28-18-5-7-19(8-6-18)29-26-21-9-4-16(3)12-20(21)22-25-24-14-27(22)17-10-11-23-13-17/h4-5,7,9-10,12,14-15,23,26H,11,13H2,1-3H3
InChIKeyRGSQZLCZPNJUHE-UHFFFAOYSA-N
XLogP4.27
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline?
The IUPAC name of 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline (CID 143613878) is 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline.
What is the SMILES notation for 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline?
The canonical SMILES for 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline is Cc1ccc(NSC2=C=C=C(OC(C)C)C=C2)c(-c2nncn2C2=CCNC2)c1.
What is the InChIKey of 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline?
The InChIKey is RGSQZLCZPNJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-15(2)28-18-5-7-19(8-6-18)29-26-21-9-4-16(3)12-20(21)22-25-24-14-27(22)17-10-11-23-13-17/h4-5,7,9-10,12,14-15,23,26H,11,13H2,1-3H3.
What are the key properties of 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline?
2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline has a molecular weight of 405.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4-triazol-3-yl]-4-methyl-N-(4-propan-2-yloxycyclohexa-1,2,3,5-tetraen-1-yl)sulfanylaniline is sourced from PubChem (CID 143613878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).